Molecule SMILES: O=CC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.11588, 1.74536, 1.20483
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1041.9007
Zero-point vibrational energy (Hartree): 0.122484
Internal energy at 0 K (Hartree): -437.846841
Internal energy at 298.15 K (Hartree): -437.838504
Enthalpy at 298.15 K (Hartree): -437.83756
Free energy at 298.15 K (Hartree): -437.88054
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1600.950534011
Atomization energy at 298.15 K (kcal/mol): -1609.9396004361
Atomization enthalpy at 298.15 K (kcal/mol): -1618.829520439
Atomization free energy at 298.15 K (kcal/mol): -1492.3343736921