Molecule SMILES: CC(C1CO1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.39576, 1.15395, 0.97636
Dipole moment mu (Debye): 1.7665
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1379.7392
Zero-point vibrational energy (Hartree): 0.22601
Internal energy at 0 K (Hartree): -389.478767
Internal energy at 298.15 K (Hartree): -389.467835
Enthalpy at 298.15 K (Hartree): -389.466891
Free energy at 298.15 K (Hartree): -389.514468
Heat capacity at 298.15 K (cal/mol K): 41.384
Atomization energy at 0 K (kcal/mol): -2281.3993307961
Atomization energy at 298.15 K (kcal/mol): -2296.75824108
Atomization enthalpy at 298.15 K (kcal/mol): -2310.985125128
Atomization free energy at 298.15 K (kcal/mol): -2114.4342461121