Molecule SMILES: CCC1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.51919, 1.44674, 1.07154
Dipole moment mu (Debye): 2.0665
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1177.8092
Zero-point vibrational energy (Hartree): 0.158809
Internal energy at 0 K (Hartree): -423.037042
Internal energy at 298.15 K (Hartree): -423.028554
Enthalpy at 298.15 K (Hartree): -423.02761
Free energy at 298.15 K (Hartree): -423.070553
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1868.5649247501
Atomization energy at 298.15 K (kcal/mol): -1880.125523057
Atomization enthalpy at 298.15 K (kcal/mol): -1890.794431075
Atomization free energy at 298.15 K (kcal/mol): -1740.082457