Molecule SMILES: OCCC(O)C1CC1O
Rotational constants A, B, C (GHz): 2.3081, 0.95827, 0.76825
Dipole moment mu (Debye): 1.5257
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1531.0721
Zero-point vibrational energy (Hartree): 0.18035
Internal energy at 0 K (Hartree): -461.326544
Internal energy at 298.15 K (Hartree): -461.316013
Enthalpy at 298.15 K (Hartree): -461.315069
Free energy at 298.15 K (Hartree): -461.3627
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -1913.2115625911
Atomization energy at 298.15 K (kcal/mol): -1925.26663799
Atomization enthalpy at 298.15 K (kcal/mol): -1937.121538018
Atomization free energy at 298.15 K (kcal/mol): -1772.7618707021