Molecule SMILES: CC12CC(OC1)C21CO1
Rotational constants A, B, C (GHz): 2.33114, 1.86607, 1.4748
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 982.8282
Zero-point vibrational energy (Hartree): 0.159171
Internal energy at 0 K (Hartree): -422.978083
Internal energy at 298.15 K (Hartree): -422.970261
Enthalpy at 298.15 K (Hartree): -422.969317
Free energy at 298.15 K (Hartree): -423.009958
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1831.5676216191
Atomization energy at 298.15 K (kcal/mol): -1843.54614092
Atomization enthalpy at 298.15 K (kcal/mol): -1854.215048938
Atomization free energy at 298.15 K (kcal/mol): -1702.058549145