Molecule SMILES: OC1COCC1O
Rotational constants A, B, C (GHz): 3.76038, 2.8335, 1.83757
Dipole moment mu (Debye): 1.593
Isotropic polarizability alpha (Bohr^3): 52.27
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 686.9143
Zero-point vibrational energy (Hartree): 0.125991
Internal energy at 0 K (Hartree): -382.782251
Internal energy at 298.15 K (Hartree): -382.775391
Enthalpy at 298.15 K (Hartree): -382.774446
Free energy at 298.15 K (Hartree): -382.813451
Heat capacity at 298.15 K (cal/mol K): 25.095
Atomization energy at 0 K (kcal/mol): -1380.044148178
Atomization energy at 298.15 K (kcal/mol): -1389.070237634
Atomization enthalpy at 298.15 K (kcal/mol): -1397.367789141
Atomization free energy at 298.15 K (kcal/mol): -1281.480682039