Molecule SMILES: CC12CC(C)(O1)C2(C)C
Rotational constants A, B, C (GHz): 1.99511, 1.69275, 1.38544
Dipole moment mu (Debye): 1.6498
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1136.6927
Zero-point vibrational energy (Hartree): 0.202274
Internal energy at 0 K (Hartree): -388.250793
Internal energy at 298.15 K (Hartree): -388.240642
Enthalpy at 298.15 K (Hartree): -388.239698
Free energy at 298.15 K (Hartree): -388.284678
Heat capacity at 298.15 K (cal/mol K): 39.24
Atomization energy at 0 K (kcal/mol): -2138.686213944
Atomization energy at 298.15 K (kcal/mol): -2152.7581032691
Atomization enthalpy at 298.15 K (kcal/mol): -2165.798995307
Atomization free energy at 298.15 K (kcal/mol): -1983.952534688