Molecule SMILES: CC1OC23CCC12CC3
Rotational constants A, B, C (GHz): 2.52275, 1.70016, 1.52425
Dipole moment mu (Debye): 1.596
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1020.0028
Zero-point vibrational energy (Hartree): 0.182531
Internal energy at 0 K (Hartree): -387.023616
Internal energy at 298.15 K (Hartree): -387.01555
Enthalpy at 298.15 K (Hartree): -387.014606
Free energy at 298.15 K (Hartree): -387.055783
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1996.4732217651
Atomization energy at 298.15 K (kcal/mol): -2010.076361867
Atomization enthalpy at 298.15 K (kcal/mol): -2021.931261895
Atomization free energy at 298.15 K (kcal/mol): -1854.032443819