Molecule SMILES: CC12CN1C(C=O)C=C2
Rotational constants A, B, C (GHz): 4.04467, 1.19473, 1.04785
Dipole moment mu (Debye): 2.3125
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1164.2839
Zero-point vibrational energy (Hartree): 0.146334
Internal energy at 0 K (Hartree): -401.937124
Internal energy at 298.15 K (Hartree): -401.92871
Enthalpy at 298.15 K (Hartree): -401.927765
Free energy at 298.15 K (Hartree): -401.97064
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1793.937161907
Atomization energy at 298.15 K (kcal/mol): -1804.6556431361
Atomization enthalpy at 298.15 K (kcal/mol): -1814.73092764
Atomization free energy at 298.15 K (kcal/mol): -1672.091229341