Molecule SMILES: OC1C2CC(C2)C1C=O
Rotational constants A, B, C (GHz): 2.96585, 1.51609, 1.24646
Dipole moment mu (Debye): 3.034
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1043.6809
Zero-point vibrational energy (Hartree): 0.160526
Internal energy at 0 K (Hartree): -423.022341
Internal energy at 298.15 K (Hartree): -423.014734
Enthalpy at 298.15 K (Hartree): -423.01379
Free energy at 298.15 K (Hartree): -423.054491
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1859.3399149411
Atomization energy at 298.15 K (kcal/mol): -1871.453348677
Atomization enthalpy at 298.15 K (kcal/mol): -1882.122256695
Atomization free energy at 298.15 K (kcal/mol): -1730.0034074421