Molecule SMILES: CC12CC1(C)CC(O)C2
Rotational constants A, B, C (GHz): 2.51621, 1.3477, 1.07382
Dipole moment mu (Debye): 1.2654
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1243.7568
Zero-point vibrational energy (Hartree): 0.205456
Internal energy at 0 K (Hartree): -388.302703
Internal energy at 298.15 K (Hartree): -388.293234
Enthalpy at 298.15 K (Hartree): -388.29229
Free energy at 298.15 K (Hartree): -388.336045
Heat capacity at 298.15 K (cal/mol K): 37.4
Atomization energy at 0 K (kcal/mol): -2171.2602061341
Atomization energy at 298.15 K (kcal/mol): -2185.7600565971
Atomization enthalpy at 298.15 K (kcal/mol): -2198.800948635
Atomization free energy at 298.15 K (kcal/mol): -2016.1857894911