Molecule SMILES: CC1CC(C)C(CO)C1
Rotational constants A, B, C (GHz): 1.93447, 1.28339, 0.86486
Dipole moment mu (Debye): 1.2232
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1457.8504
Zero-point vibrational energy (Hartree): 0.229292
Internal energy at 0 K (Hartree): -389.509941
Internal energy at 298.15 K (Hartree): -389.499693
Enthalpy at 298.15 K (Hartree): -389.498749
Free energy at 298.15 K (Hartree): -389.545297
Heat capacity at 298.15 K (cal/mol K): 38.97
Atomization energy at 0 K (kcal/mol): -2300.9612963621
Atomization energy at 298.15 K (kcal/mol): -2316.7494228021
Atomization enthalpy at 298.15 K (kcal/mol): -2330.97630685
Atomization free energy at 298.15 K (kcal/mol): -2133.7797210731