Molecule SMILES: CCC1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.67577, 1.38587, 1.08122
Dipole moment mu (Debye): 3.624
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1173.5166
Zero-point vibrational energy (Hartree): 0.158765
Internal energy at 0 K (Hartree): -423.004409
Internal energy at 298.15 K (Hartree): -422.995843
Enthalpy at 298.15 K (Hartree): -422.994899
Free energy at 298.15 K (Hartree): -423.038129
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1848.0874235531
Atomization energy at 298.15 K (kcal/mol): -1859.599076158
Atomization enthalpy at 298.15 K (kcal/mol): -1870.267984176
Atomization free energy at 298.15 K (kcal/mol): -1719.7361051841