Molecule SMILES: CC1C2C3OCC1(O)C23
Rotational constants A, B, C (GHz): 2.11053, 1.96841, 1.67559
Dipole moment mu (Debye): 1.1655
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 948.1501
Zero-point vibrational energy (Hartree): 0.15954
Internal energy at 0 K (Hartree): -422.991986
Internal energy at 298.15 K (Hartree): -422.984189
Enthalpy at 298.15 K (Hartree): -422.983245
Free energy at 298.15 K (Hartree): -423.023644
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1840.2918792461
Atomization energy at 298.15 K (kcal/mol): -1852.2860862721
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9549942901
Atomization free energy at 298.15 K (kcal/mol): -1710.646637319