Molecule SMILES: CC12CC1(O)C(C)(C)O2
Rotational constants A, B, C (GHz): 2.2497, 1.51263, 1.38193
Dipole moment mu (Debye): 1.9035
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1112.5845
Zero-point vibrational energy (Hartree): 0.178723
Internal energy at 0 K (Hartree): -424.200376
Internal energy at 298.15 K (Hartree): -424.190429
Enthalpy at 298.15 K (Hartree): -424.189484
Free energy at 298.15 K (Hartree): -424.234097
Heat capacity at 298.15 K (cal/mol K): 38.185
Atomization energy at 0 K (kcal/mol): -1970.7158598421
Atomization energy at 298.15 K (kcal/mol): -1983.138028006
Atomization enthalpy at 298.15 K (kcal/mol): -1994.992300525
Atomization free energy at 298.15 K (kcal/mol): -1828.99420721