Molecule SMILES: CC1(CO)C=CC2CN12
Rotational constants A, B, C (GHz): 3.00132, 1.37278, 1.22828
Dipole moment mu (Debye): 0.5687
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1104.3618
Zero-point vibrational energy (Hartree): 0.17071
Internal energy at 0 K (Hartree): -403.122273
Internal energy at 298.15 K (Hartree): -403.113574
Enthalpy at 298.15 K (Hartree): -403.11263
Free energy at 298.15 K (Hartree): -403.155103
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1909.7772058341
Atomization energy at 298.15 K (kcal/mol): -1922.0939524861
Atomization enthalpy at 298.15 K (kcal/mol): -1933.355856509
Atomization free energy at 298.15 K (kcal/mol): -1774.129840322