Molecule SMILES: CCC12CC1C1OC21C
Rotational constants A, B, C (GHz): 2.82255, 1.4057, 1.09177
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1191.2719
Zero-point vibrational energy (Hartree): 0.180755
Internal energy at 0 K (Hartree): -387.025628
Internal energy at 298.15 K (Hartree): -387.016668
Enthalpy at 298.15 K (Hartree): -387.015723
Free energy at 298.15 K (Hartree): -387.058935
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1997.735769873
Atomization energy at 298.15 K (kcal/mol): -2010.7779169291
Atomization enthalpy at 298.15 K (kcal/mol): -2022.632189448
Atomization free energy at 298.15 K (kcal/mol): -1856.0103521871