Molecule SMILES: CC1CC(O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.46091, 1.41867, 1.08289
Dipole moment mu (Debye): 1.4091
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1234.1636
Zero-point vibrational energy (Hartree): 0.205694
Internal energy at 0 K (Hartree): -388.301534
Internal energy at 298.15 K (Hartree): -388.292082
Enthalpy at 298.15 K (Hartree): -388.291138
Free energy at 298.15 K (Hartree): -388.335026
Heat capacity at 298.15 K (cal/mol K): 37.059
Atomization energy at 0 K (kcal/mol): -2170.5266481131
Atomization energy at 298.15 K (kcal/mol): -2185.0371662291
Atomization enthalpy at 298.15 K (kcal/mol): -2198.078058267
Atomization free energy at 298.15 K (kcal/mol): -2015.5463578201