Molecule SMILES: OC1CC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.94175, 1.54292, 1.11016
Dipole moment mu (Debye): 3.8318
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1067.1701
Zero-point vibrational energy (Hartree): 0.137166
Internal energy at 0 K (Hartree): -458.986568
Internal energy at 298.15 K (Hartree): -458.979055
Enthalpy at 298.15 K (Hartree): -458.978111
Free energy at 298.15 K (Hartree): -459.018551
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1700.5588026351
Atomization energy at 298.15 K (kcal/mol): -1710.95348922
Atomization enthalpy at 298.15 K (kcal/mol): -1720.436405228
Atomization free energy at 298.15 K (kcal/mol): -1584.2324392331