Molecule SMILES: C(C1CO1)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.32202, 0.93998, 0.91262
Dipole moment mu (Debye): 1.6544
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.1007
HOMO-LUMO gap (Hartree): 0.3629
Electronic spatial extent r2 (Bohr^2): 1371.7217
Zero-point vibrational energy (Hartree): 0.183659
Internal energy at 0 K (Hartree): -387.01162
Internal energy at 298.15 K (Hartree): -387.003628
Enthalpy at 298.15 K (Hartree): -387.002684
Free energy at 298.15 K (Hartree): -387.045143
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1988.945623801
Atomization energy at 298.15 K (kcal/mol): -2002.595199569
Atomization enthalpy at 298.15 K (kcal/mol): -2014.450099597
Atomization free energy at 298.15 K (kcal/mol): -1847.355748059