Molecule SMILES: CC(C)C1(CC1)COC
Rotational constants A, B, C (GHz): 2.18435, 1.08667, 0.92421
Dipole moment mu (Debye): 0.8864
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1480.771
Zero-point vibrational energy (Hartree): 0.226937
Internal energy at 0 K (Hartree): -389.472592
Internal energy at 298.15 K (Hartree): -389.461709
Enthalpy at 298.15 K (Hartree): -389.460765
Free energy at 298.15 K (Hartree): -389.508523
Heat capacity at 298.15 K (cal/mol K): 40.447
Atomization energy at 0 K (kcal/mol): -2277.5244627211
Atomization energy at 298.15 K (kcal/mol): -2292.914120946
Atomization enthalpy at 298.15 K (kcal/mol): -2307.141004994
Atomization free energy at 298.15 K (kcal/mol): -2110.703705107