Molecule SMILES: CC(=NO)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.5913, 1.12407, 0.99158
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1224.7141
Zero-point vibrational energy (Hartree): 0.145597
Internal energy at 0 K (Hartree): -438.977557
Internal energy at 298.15 K (Hartree): -438.968798
Enthalpy at 298.15 K (Hartree): -438.967854
Free energy at 298.15 K (Hartree): -439.011763
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1682.633380541
Atomization energy at 298.15 K (kcal/mol): -1693.134743656
Atomization enthalpy at 298.15 K (kcal/mol): -1703.210655669
Atomization free energy at 298.15 K (kcal/mol): -1560.964405513