Molecule SMILES: CC1C(=O)C=CC1=NO
Rotational constants A, B, C (GHz): 3.2211, 1.2401, 0.93424
Dipole moment mu (Debye): 2.8494
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1197.976
Zero-point vibrational energy (Hartree): 0.123703
Internal energy at 0 K (Hartree): -437.885573
Internal energy at 298.15 K (Hartree): -437.877155
Enthalpy at 298.15 K (Hartree): -437.876211
Free energy at 298.15 K (Hartree): -437.918804
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1625.2552125991
Atomization energy at 298.15 K (kcal/mol): -1634.1934507951
Atomization enthalpy at 298.15 K (kcal/mol): -1643.083370798
Atomization free energy at 298.15 K (kcal/mol): -1516.3453780681