Molecule SMILES: OCC1(O)CC1O
Rotational constants A, B, C (GHz): 4.13941, 2.02691, 1.71328
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 53.63
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 762.3898
Zero-point vibrational energy (Hartree): 0.123072
Internal energy at 0 K (Hartree): -382.756724
Internal energy at 298.15 K (Hartree): -382.748887
Enthalpy at 298.15 K (Hartree): -382.747943
Free energy at 298.15 K (Hartree): -382.788277
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1364.0257259351
Atomization energy at 298.15 K (kcal/mol): -1372.4387390981
Atomization enthalpy at 298.15 K (kcal/mol): -1380.736918114
Atomization free energy at 298.15 K (kcal/mol): -1265.683770473