Molecule SMILES: CC12CC3OC3C1CO2
Rotational constants A, B, C (GHz): 2.79654, 1.77969, 1.43156
Dipole moment mu (Debye): 2.8032
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 972.3107
Zero-point vibrational energy (Hartree): 0.159986
Internal energy at 0 K (Hartree): -423.006196
Internal energy at 298.15 K (Hartree): -422.998718
Enthalpy at 298.15 K (Hartree): -422.997773
Free energy at 298.15 K (Hartree): -423.037815
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1849.2087821361
Atomization energy at 298.15 K (kcal/mol): -1861.403164533
Atomization enthalpy at 298.15 K (kcal/mol): -1872.071445042
Atomization free energy at 298.15 K (kcal/mol): -1719.5390673581