Molecule SMILES: C1COC(O1)CO
Rotational constants A, B, C (GHz): 4.61639, 2.27939, 2.13711
Dipole moment mu (Debye): 1.9197
Isotropic polarizability alpha (Bohr^3): 52.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 678.5549
Zero-point vibrational energy (Hartree): 0.12607
Internal energy at 0 K (Hartree): -382.782995
Internal energy at 298.15 K (Hartree): -382.776289
Enthalpy at 298.15 K (Hartree): -382.775345
Free energy at 298.15 K (Hartree): -382.813994
Heat capacity at 298.15 K (cal/mol K): 24.045
Atomization energy at 0 K (kcal/mol): -1380.5110148741
Atomization energy at 298.15 K (kcal/mol): -1389.633740716
Atomization enthalpy at 298.15 K (kcal/mol): -1397.931919732
Atomization free energy at 298.15 K (kcal/mol): -1281.821419426