Molecule SMILES: COC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.77308, 1.44872, 1.21958
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1103.0268
Zero-point vibrational energy (Hartree): 0.158276
Internal energy at 0 K (Hartree): -422.938975
Internal energy at 298.15 K (Hartree): -422.930687
Enthalpy at 298.15 K (Hartree): -422.929742
Free energy at 298.15 K (Hartree): -422.971965
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1807.0269996471
Atomization energy at 298.15 K (kcal/mol): -1818.713099754
Atomization enthalpy at 298.15 K (kcal/mol): -1829.381380263
Atomization free energy at 298.15 K (kcal/mol): -1678.217599708