Molecule SMILES: CC1(O)CC2COC12
Rotational constants A, B, C (GHz): 3.62388, 1.85622, 1.64528
Dipole moment mu (Debye): 2.1619
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 860.873
Zero-point vibrational energy (Hartree): 0.152936
Internal energy at 0 K (Hartree): -384.904789
Internal energy at 298.15 K (Hartree): -384.897065
Enthalpy at 298.15 K (Hartree): -384.896121
Free energy at 298.15 K (Hartree): -384.936525
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1689.4230279211
Atomization energy at 298.15 K (kcal/mol): -1700.573862851
Atomization enthalpy at 298.15 K (kcal/mol): -1710.650402373
Atomization free energy at 298.15 K (kcal/mol): -1568.953850101