Molecule SMILES: CC12CC=CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.42467, 1.6357, 1.19651
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1076.3108
Zero-point vibrational energy (Hartree): 0.147264
Internal energy at 0 K (Hartree): -401.951442
Internal energy at 298.15 K (Hartree): -401.943206
Enthalpy at 298.15 K (Hartree): -401.942262
Free energy at 298.15 K (Hartree): -401.984018
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1802.9218357691
Atomization energy at 298.15 K (kcal/mol): -1813.7520136
Atomization enthalpy at 298.15 K (kcal/mol): -1823.827925613
Atomization free energy at 298.15 K (kcal/mol): -1680.4860447431