Molecule SMILES: CC1CC1(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.78475, 1.2613, 1.09741
Dipole moment mu (Debye): 1.6117
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1221.5031
Zero-point vibrational energy (Hartree): 0.180175
Internal energy at 0 K (Hartree): -424.19804
Internal energy at 298.15 K (Hartree): -424.188468
Enthalpy at 298.15 K (Hartree): -424.187524
Free energy at 298.15 K (Hartree): -424.231901
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -1969.2499988181
Atomization energy at 298.15 K (kcal/mol): -1981.907482857
Atomization enthalpy at 298.15 K (kcal/mol): -1993.762382885
Atomization free energy at 298.15 K (kcal/mol): -1827.616197446