Molecule SMILES: COC12CC(OC1)C2C
Rotational constants A, B, C (GHz): 2.58666, 1.46716, 1.27259
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1116.8281
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -424.195452
Internal energy at 298.15 K (Hartree): -424.186743
Enthalpy at 298.15 K (Hartree): -424.185799
Free energy at 298.15 K (Hartree): -424.228674
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1967.626005526
Atomization energy at 298.15 K (kcal/mol): -1980.8250298321
Atomization enthalpy at 298.15 K (kcal/mol): -1992.67992986
Atomization free energy at 298.15 K (kcal/mol): -1825.591225903