Molecule SMILES: CC1(CC1)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.64216, 1.06941, 0.99239
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1396.2126
Zero-point vibrational energy (Hartree): 0.2259
Internal energy at 0 K (Hartree): -389.490322
Internal energy at 298.15 K (Hartree): -389.479399
Enthalpy at 298.15 K (Hartree): -389.478455
Free energy at 298.15 K (Hartree): -389.52558
Heat capacity at 298.15 K (cal/mol K): 42.257
Atomization energy at 0 K (kcal/mol): -2288.650197291
Atomization energy at 298.15 K (kcal/mol): -2304.014755156
Atomization enthalpy at 298.15 K (kcal/mol): -2318.241639204
Atomization free energy at 298.15 K (kcal/mol): -2121.40712612