Molecule SMILES: [O-]C(=O)C12CC(C1)[NH2+]2
Rotational constants A, B, C (GHz): 4.0613, 1.76099, 1.52975
Dipole moment mu (Debye): 10.2244
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 840.9219
Zero-point vibrational energy (Hartree): 0.12019
Internal energy at 0 K (Hartree): -399.729422
Internal energy at 298.15 K (Hartree): -399.722518
Enthalpy at 298.15 K (Hartree): -399.721574
Free energy at 298.15 K (Hartree): -399.761419
Heat capacity at 298.15 K (cal/mol K): 25.651
Atomization energy at 0 K (kcal/mol): -1431.1171056881
Atomization energy at 298.15 K (kcal/mol): -1440.116212257
Atomization enthalpy at 298.15 K (kcal/mol): -1448.413763764
Atomization free energy at 298.15 K (kcal/mol): -1330.560043456