Molecule SMILES: CC1CC(C)(C)OC1C
Rotational constants A, B, C (GHz): 2.43457, 1.2839, 1.09173
Dipole moment mu (Debye): 1.3812
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1305.5777
Zero-point vibrational energy (Hartree): 0.227547
Internal energy at 0 K (Hartree): -389.522681
Internal energy at 298.15 K (Hartree): -389.512388
Enthalpy at 298.15 K (Hartree): -389.511444
Free energy at 298.15 K (Hartree): -389.557225
Heat capacity at 298.15 K (cal/mol K): 40.019
Atomization energy at 0 K (kcal/mol): -2308.955761022
Atomization energy at 298.15 K (kcal/mol): -2324.7156495571
Atomization enthalpy at 298.15 K (kcal/mol): -2338.942533605
Atomization free energy at 298.15 K (kcal/mol): -2141.2646484251