Molecule SMILES: CC1C2C3OCC1C23O
Rotational constants A, B, C (GHz): 2.6628, 1.68042, 1.43613
Dipole moment mu (Debye): 0.9868
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 993.78
Zero-point vibrational energy (Hartree): 0.159831
Internal energy at 0 K (Hartree): -422.989413
Internal energy at 298.15 K (Hartree): -422.981613
Enthalpy at 298.15 K (Hartree): -422.980669
Free energy at 298.15 K (Hartree): -423.021131
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1838.6772985891
Atomization energy at 298.15 K (kcal/mol): -1850.669623088
Atomization enthalpy at 298.15 K (kcal/mol): -1861.338531106
Atomization free energy at 298.15 K (kcal/mol): -1709.0697072021