Molecule SMILES: CC(C)C1OC1C(C)C
Rotational constants A, B, C (GHz): 2.57811, 0.97589, 0.81067
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1584.6077
Zero-point vibrational energy (Hartree): 0.225869
Internal energy at 0 K (Hartree): -389.491077
Internal energy at 298.15 K (Hartree): -389.479822
Enthalpy at 298.15 K (Hartree): -389.478877
Free energy at 298.15 K (Hartree): -389.527747
Heat capacity at 298.15 K (cal/mol K): 41.281
Atomization energy at 0 K (kcal/mol): -2289.1239665861
Atomization energy at 298.15 K (kcal/mol): -2304.2801914631
Atomization enthalpy at 298.15 K (kcal/mol): -2318.506448002
Atomization free energy at 298.15 K (kcal/mol): -2122.766938123