Molecule SMILES: CC1OC2C(C)(C)C12O
Rotational constants A, B, C (GHz): 2.27655, 1.52142, 1.28224
Dipole moment mu (Debye): 1.1959
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1131.6807
Zero-point vibrational energy (Hartree): 0.179661
Internal energy at 0 K (Hartree): -424.186244
Internal energy at 298.15 K (Hartree): -424.176539
Enthalpy at 298.15 K (Hartree): -424.175595
Free energy at 298.15 K (Hartree): -424.219714
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -1961.8479026541
Atomization energy at 298.15 K (kcal/mol): -1974.4219279961
Atomization enthalpy at 298.15 K (kcal/mol): -1986.276828024
Atomization free energy at 298.15 K (kcal/mol): -1819.968745263