Molecule SMILES: CCOC1(CO)CC1O
Rotational constants A, B, C (GHz): 1.72393, 1.49636, 0.92321
Dipole moment mu (Debye): 1.4545
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1337.603
Zero-point vibrational energy (Hartree): 0.179686
Internal energy at 0 K (Hartree): -461.326697
Internal energy at 298.15 K (Hartree): -461.316212
Enthalpy at 298.15 K (Hartree): -461.315268
Free energy at 298.15 K (Hartree): -461.362526
Heat capacity at 298.15 K (cal/mol K): 38.164
Atomization energy at 0 K (kcal/mol): -1913.3075714681
Atomization energy at 298.15 K (kcal/mol): -1925.3915122811
Atomization enthalpy at 298.15 K (kcal/mol): -1937.2464123091
Atomization free energy at 298.15 K (kcal/mol): -1772.6526841361