Molecule SMILES: C1CC(=O)C=CC1=NO
Rotational constants A, B, C (GHz): 4.22573, 1.03732, 0.85881
Dipole moment mu (Debye): 2.9016
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1272.6593
Zero-point vibrational energy (Hartree): 0.125001
Internal energy at 0 K (Hartree): -437.885983
Internal energy at 298.15 K (Hartree): -437.878103
Enthalpy at 298.15 K (Hartree): -437.877158
Free energy at 298.15 K (Hartree): -437.918598
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1625.5124912891
Atomization energy at 298.15 K (kcal/mol): -1634.788329327
Atomization enthalpy at 298.15 K (kcal/mol): -1643.677621821
Atomization free energy at 298.15 K (kcal/mol): -1516.216111214