Molecule SMILES: CC1=CC2(CN2)CC1=O
Rotational constants A, B, C (GHz): 3.23576, 1.24148, 0.97075
Dipole moment mu (Debye): 3.6628
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1224.1422
Zero-point vibrational energy (Hartree): 0.147641
Internal energy at 0 K (Hartree): -401.968869
Internal energy at 298.15 K (Hartree): -401.960428
Enthalpy at 298.15 K (Hartree): -401.959484
Free energy at 298.15 K (Hartree): -402.00223
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1813.857435112
Atomization energy at 298.15 K (kcal/mol): -1824.558973598
Atomization enthalpy at 298.15 K (kcal/mol): -1834.634885611
Atomization free energy at 298.15 K (kcal/mol): -1691.9142386511