Molecule SMILES: CC1(O)CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.44444, 1.72422, 1.39338
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 979.1226
Zero-point vibrational energy (Hartree): 0.134837
Internal energy at 0 K (Hartree): -458.971026
Internal energy at 298.15 K (Hartree): -458.962906
Enthalpy at 298.15 K (Hartree): -458.961961
Free energy at 298.15 K (Hartree): -459.003329
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1690.8060577571
Atomization energy at 298.15 K (kcal/mol): -1700.819846379
Atomization enthalpy at 298.15 K (kcal/mol): -1710.302134878
Atomization free energy at 298.15 K (kcal/mol): -1574.6804972351