Molecule SMILES: CC1(C)CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.11215, 1.54121, 1.2295
Dipole moment mu (Debye): 2.577
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1147.3804
Zero-point vibrational energy (Hartree): 0.180112
Internal energy at 0 K (Hartree): -424.198285
Internal energy at 298.15 K (Hartree): -424.188686
Enthalpy at 298.15 K (Hartree): -424.187742
Free energy at 298.15 K (Hartree): -424.232041
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -1969.4037385231
Atomization energy at 298.15 K (kcal/mol): -1982.0442798191
Atomization enthalpy at 298.15 K (kcal/mol): -1993.8991798471
Atomization free energy at 298.15 K (kcal/mol): -1827.704048706