Molecule SMILES: CC12COC1(C)C2O
Rotational constants A, B, C (GHz): 2.50619, 2.19698, 1.67158
Dipole moment mu (Debye): 0.8987
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 881.4117
Zero-point vibrational energy (Hartree): 0.15175
Internal energy at 0 K (Hartree): -384.899225
Internal energy at 298.15 K (Hartree): -384.89077
Enthalpy at 298.15 K (Hartree): -384.889826
Free energy at 298.15 K (Hartree): -384.931386
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1685.9315678451
Atomization energy at 298.15 K (kcal/mol): -1696.623693696
Atomization enthalpy at 298.15 K (kcal/mol): -1706.700233218
Atomization free energy at 298.15 K (kcal/mol): -1565.72908135