Molecule SMILES: OC1C(O)C1O
Rotational constants A, B, C (GHz): 4.20573, 4.20358, 3.19021
Dipole moment mu (Debye): 0.6618
Isotropic polarizability alpha (Bohr^3): 41.57
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 476.1977
Zero-point vibrational energy (Hartree): 0.096192
Internal energy at 0 K (Hartree): -343.468335
Internal energy at 298.15 K (Hartree): -343.462548
Enthalpy at 298.15 K (Hartree): -343.461604
Free energy at 298.15 K (Hartree): -343.497233
Heat capacity at 298.15 K (cal/mol K): 21.828
Atomization energy at 0 K (kcal/mol): -1087.2497037961
Atomization energy at 298.15 K (kcal/mol): -1094.2828246681
Atomization enthalpy at 298.15 K (kcal/mol): -1100.802643178
Atomization free energy at 298.15 K (kcal/mol): -1009.739792116