Molecule SMILES: COC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.89121, 1.44106, 1.3736
Dipole moment mu (Debye): 2.5209
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1050.5383
Zero-point vibrational energy (Hartree): 0.159483
Internal energy at 0 K (Hartree): -422.976783
Internal energy at 298.15 K (Hartree): -422.968824
Enthalpy at 298.15 K (Hartree): -422.96788
Free energy at 298.15 K (Hartree): -423.009494
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1830.7518599191
Atomization energy at 298.15 K (kcal/mol): -1842.644410487
Atomization enthalpy at 298.15 K (kcal/mol): -1853.313318505
Atomization free energy at 298.15 K (kcal/mol): -1701.7673849691