Molecule SMILES: CC12[NH2+]CC1(O)[C-]2C=O
Rotational constants A, B, C (GHz): 1.72667, 1.27018, 1.12026
Dipole moment mu (Debye): 2.1351
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1269.2512
Zero-point vibrational energy (Hartree): 0.143695
Internal energy at 0 K (Hartree): -439.0404
Internal energy at 298.15 K (Hartree): -439.029566
Enthalpy at 298.15 K (Hartree): -439.028622
Free energy at 298.15 K (Hartree): -439.077088
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1722.067928628
Atomization energy at 298.15 K (kcal/mol): -1731.2672105681
Atomization enthalpy at 298.15 K (kcal/mol): -1741.343122581
Atomization free energy at 298.15 K (kcal/mol): -1601.9564309381