Molecule SMILES: O=C[C-]1C2C[NH2+]C12C=O
Rotational constants A, B, C (GHz): 2.27327, 1.16887, 0.88417
Dipole moment mu (Debye): 1.0735
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.1111
HOMO-LUMO gap (Hartree): 0.1296
Electronic spatial extent r2 (Bohr^2): 1305.7728
Zero-point vibrational energy (Hartree): 0.121499
Internal energy at 0 K (Hartree): -437.834102
Internal energy at 298.15 K (Hartree): -437.824189
Enthalpy at 298.15 K (Hartree): -437.823245
Free energy at 298.15 K (Hartree): -437.87112
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1592.95669686
Atomization energy at 298.15 K (kcal/mol): -1600.9568091011
Atomization enthalpy at 298.15 K (kcal/mol): -1609.846729104
Atomization free energy at 298.15 K (kcal/mol): -1486.4232389121