Molecule SMILES: O=C1[CH-]C(=O)C2CC1[NH2+]2
Rotational constants A, B, C (GHz): 2.61559, 1.72169, 1.24931
Dipole moment mu (Debye): 8.2953
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 989.3015
Zero-point vibrational energy (Hartree): 0.127371
Internal energy at 0 K (Hartree): -437.865832
Internal energy at 298.15 K (Hartree): -437.858956
Enthalpy at 298.15 K (Hartree): -437.858012
Free energy at 298.15 K (Hartree): -437.897054
Heat capacity at 298.15 K (cal/mol K): 27.486
Atomization energy at 0 K (kcal/mol): -1612.8675574301
Atomization energy at 298.15 K (kcal/mol): -1622.773414504
Atomization enthalpy at 298.15 K (kcal/mol): -1631.663334507
Atomization free energy at 298.15 K (kcal/mol): -1502.6970573181