Molecule SMILES: COCC1CC(CO)O1
Rotational constants A, B, C (GHz): 3.88577, 0.72173, 0.69481
Dipole moment mu (Debye): 2.2425
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1707.1929
Zero-point vibrational energy (Hartree): 0.181126
Internal energy at 0 K (Hartree): -461.327095
Internal energy at 298.15 K (Hartree): -461.317065
Enthalpy at 298.15 K (Hartree): -461.316121
Free energy at 298.15 K (Hartree): -461.3635
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1913.5573200501
Atomization energy at 298.15 K (kcal/mol): -1925.9267774581
Atomization enthalpy at 298.15 K (kcal/mol): -1937.781677486
Atomization free energy at 298.15 K (kcal/mol): -1773.263877902