Molecule SMILES: CC12CC1(O)C1(CO1)C2
Rotational constants A, B, C (GHz): 2.76633, 1.45419, 1.23968
Dipole moment mu (Debye): 1.2553
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1093.4366
Zero-point vibrational energy (Hartree): 0.15763
Internal energy at 0 K (Hartree): -422.976993
Internal energy at 298.15 K (Hartree): -422.968386
Enthalpy at 298.15 K (Hartree): -422.967441
Free energy at 298.15 K (Hartree): -423.009754
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1830.8836368091
Atomization energy at 298.15 K (kcal/mol): -1842.369561545
Atomization enthalpy at 298.15 K (kcal/mol): -1853.0378420541
Atomization free energy at 298.15 K (kcal/mol): -1701.930537309