Molecule SMILES: CC12CC1(C)C1CC1O2
Rotational constants A, B, C (GHz): 2.32709, 1.84764, 1.41124
Dipole moment mu (Debye): 1.3018
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1037.1312
Zero-point vibrational energy (Hartree): 0.181932
Internal energy at 0 K (Hartree): -387.073804
Internal energy at 298.15 K (Hartree): -387.065308
Enthalpy at 298.15 K (Hartree): -387.064364
Free energy at 298.15 K (Hartree): -387.106132
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -2027.9666434571
Atomization energy at 298.15 K (kcal/mol): -2041.2999546891
Atomization enthalpy at 298.15 K (kcal/mol): -2053.154854717
Atomization free energy at 298.15 K (kcal/mol): -1885.6268944601