Molecule SMILES: Cc1coc(c1C)C
Rotational constants A, B, C (GHz): 3.23331, 1.91394, 1.22973
Dipole moment mu (Debye): 0.8637
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1004.6311
Zero-point vibrational energy (Hartree): 0.152587
Internal energy at 0 K (Hartree): -347.855566
Internal energy at 298.15 K (Hartree): -347.846778
Enthalpy at 298.15 K (Hartree): -347.845833
Free energy at 298.15 K (Hartree): -347.888826
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1795.211005177
Atomization energy at 298.15 K (kcal/mol): -1805.69479804
Atomization enthalpy at 298.15 K (kcal/mol): -1815.770710053
Atomization free energy at 298.15 K (kcal/mol): -1675.954174745