Molecule SMILES: CC12CC1(C)C1(O)CC21
Rotational constants A, B, C (GHz): 2.37618, 1.62191, 1.34326
Dipole moment mu (Debye): 1.369
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1084.5422
Zero-point vibrational energy (Hartree): 0.180943
Internal energy at 0 K (Hartree): -387.053352
Internal energy at 298.15 K (Hartree): -387.044179
Enthalpy at 298.15 K (Hartree): -387.043235
Free energy at 298.15 K (Hartree): -387.08629
Heat capacity at 298.15 K (cal/mol K): 36.028
Atomization energy at 0 K (kcal/mol): -2015.1328293891
Atomization energy at 298.15 K (kcal/mol): -2028.0413170281
Atomization enthalpy at 298.15 K (kcal/mol): -2039.896217056
Atomization free energy at 298.15 K (kcal/mol): -1873.1758608821