Molecule SMILES: OC1C2CC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.44558, 1.96404, 1.56071
Dipole moment mu (Debye): 2.2784
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 909.7747
Zero-point vibrational energy (Hartree): 0.137985
Internal energy at 0 K (Hartree): -421.845906
Internal energy at 298.15 K (Hartree): -421.838877
Enthalpy at 298.15 K (Hartree): -421.837933
Free energy at 298.15 K (Hartree): -421.877081
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1748.9679844401
Atomization energy at 298.15 K (kcal/mol): -1759.6670128901
Atomization enthalpy at 298.15 K (kcal/mol): -1769.149928898
Atomization free energy at 298.15 K (kcal/mol): -1632.3906174381