Molecule SMILES: OCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.39202, 1.83676, 1.36559
Dipole moment mu (Debye): 3.7833
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 904.4117
Zero-point vibrational energy (Hartree): 0.130673
Internal energy at 0 K (Hartree): -383.72203
Internal energy at 298.15 K (Hartree): -383.71468
Enthalpy at 298.15 K (Hartree): -383.713736
Free energy at 298.15 K (Hartree): -383.753784
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1575.0827305041
Atomization energy at 298.15 K (kcal/mol): -1584.6911483121
Atomization enthalpy at 298.15 K (kcal/mol): -1593.581695824
Atomization free energy at 298.15 K (kcal/mol): -1467.9958096181