Molecule SMILES: CC12C=CCN1C2C=O
Rotational constants A, B, C (GHz): 2.49123, 1.72653, 1.3858
Dipole moment mu (Debye): 1.982
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1006.4377
Zero-point vibrational energy (Hartree): 0.146913
Internal energy at 0 K (Hartree): -401.939192
Internal energy at 298.15 K (Hartree): -401.931045
Enthalpy at 298.15 K (Hartree): -401.930101
Free energy at 298.15 K (Hartree): -401.971518
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1795.234850519
Atomization energy at 298.15 K (kcal/mol): -1806.120876651
Atomization enthalpy at 298.15 K (kcal/mol): -1816.196788664
Atomization free energy at 298.15 K (kcal/mol): -1672.6421822431