Molecule SMILES: CC1CCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.79781, 1.33076, 0.94224
Dipole moment mu (Debye): 2.5123
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1234.0406
Zero-point vibrational energy (Hartree): 0.146917
Internal energy at 0 K (Hartree): -439.076895
Internal energy at 298.15 K (Hartree): -439.068091
Enthalpy at 298.15 K (Hartree): -439.067147
Free energy at 298.15 K (Hartree): -439.11055
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1744.968869583
Atomization energy at 298.15 K (kcal/mol): -1755.441994793
Atomization enthalpy at 298.15 K (kcal/mol): -1765.517906806
Atomization free energy at 298.15 K (kcal/mol): -1622.9541370961