Molecule SMILES: COC12CC3CC1C23O
Rotational constants A, B, C (GHz): 2.5719, 1.5286, 1.27191
Dipole moment mu (Debye): 1.8907
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1081.052
Zero-point vibrational energy (Hartree): 0.158486
Internal energy at 0 K (Hartree): -422.9509
Internal energy at 298.15 K (Hartree): -422.942513
Enthalpy at 298.15 K (Hartree): -422.941569
Free energy at 298.15 K (Hartree): -422.983684
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1814.5100444721
Atomization energy at 298.15 K (kcal/mol): -1826.1340211881
Atomization enthalpy at 298.15 K (kcal/mol): -1836.802929206
Atomization free energy at 298.15 K (kcal/mol): -1685.571377679