Molecule SMILES: OC1CC(O)C1
Rotational constants A, B, C (GHz): 8.74308, 2.25286, 2.04782
Dipole moment mu (Debye): 1.3233
Isotropic polarizability alpha (Bohr^3): 49.09
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 617.3904
Zero-point vibrational energy (Hartree): 0.119358
Internal energy at 0 K (Hartree): -307.548619
Internal energy at 298.15 K (Hartree): -307.542315
Enthalpy at 298.15 K (Hartree): -307.541371
Free energy at 298.15 K (Hartree): -307.578204
Heat capacity at 298.15 K (cal/mol K): 23.5
Atomization energy at 0 K (kcal/mol): -1273.961869201
Atomization energy at 298.15 K (kcal/mol): -1282.448300917
Atomization enthalpy at 298.15 K (kcal/mol): -1290.154111437
Atomization free energy at 298.15 K (kcal/mol): -1183.768118104