Molecule SMILES: CC12CC(O1)C1CC21O
Rotational constants A, B, C (GHz): 2.30035, 2.04422, 1.55049
Dipole moment mu (Debye): 1.0183
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 947.6644
Zero-point vibrational energy (Hartree): 0.159073
Internal energy at 0 K (Hartree): -422.981946
Internal energy at 298.15 K (Hartree): -422.974169
Enthalpy at 298.15 K (Hartree): -422.973225
Free energy at 298.15 K (Hartree): -423.013453
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1833.9916888861
Atomization energy at 298.15 K (kcal/mol): -1845.9984460921
Atomization enthalpy at 298.15 K (kcal/mol): -1856.6673541101
Atomization free energy at 298.15 K (kcal/mol): -1704.2516931001