Molecule SMILES: CCOC1C(O)C1CO
Rotational constants A, B, C (GHz): 2.92342, 0.90002, 0.8737
Dipole moment mu (Debye): 3.6804
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1476.0228
Zero-point vibrational energy (Hartree): 0.180841
Internal energy at 0 K (Hartree): -461.32495
Internal energy at 298.15 K (Hartree): -461.31478
Enthalpy at 298.15 K (Hartree): -461.313835
Free energy at 298.15 K (Hartree): -461.360736
Heat capacity at 298.15 K (cal/mol K): 36.894
Atomization energy at 0 K (kcal/mol): -1912.2113132451
Atomization energy at 298.15 K (kcal/mol): -1924.4929193931
Atomization enthalpy at 298.15 K (kcal/mol): -1936.347191912
Atomization free energy at 298.15 K (kcal/mol): -1771.529443026