Molecule SMILES: CC1CC(O1)C(C)(C)C
Rotational constants A, B, C (GHz): 3.11601, 1.00933, 0.95266
Dipole moment mu (Debye): 1.4425
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1436.6879
Zero-point vibrational energy (Hartree): 0.226432
Internal energy at 0 K (Hartree): -389.495332
Internal energy at 298.15 K (Hartree): -389.484621
Enthalpy at 298.15 K (Hartree): -389.483677
Free energy at 298.15 K (Hartree): -389.53063
Heat capacity at 298.15 K (cal/mol K): 40.615
Atomization energy at 0 K (kcal/mol): -2291.7940173811
Atomization energy at 298.15 K (kcal/mol): -2307.2916071541
Atomization enthalpy at 298.15 K (kcal/mol): -2321.518491202
Atomization free energy at 298.15 K (kcal/mol): -2124.57604657