Molecule SMILES: OC1C2CC1C1OCC21
Rotational constants A, B, C (GHz): 3.19315, 1.51737, 1.43777
Dipole moment mu (Debye): 0.6174
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 982.7059
Zero-point vibrational energy (Hartree): 0.162046
Internal energy at 0 K (Hartree): -422.982611
Internal energy at 298.15 K (Hartree): -422.975718
Enthalpy at 298.15 K (Hartree): -422.974774
Free energy at 298.15 K (Hartree): -423.013496
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1834.4089823711
Atomization energy at 298.15 K (kcal/mol): -1846.9704575331
Atomization enthalpy at 298.15 K (kcal/mol): -1857.639365551
Atomization free energy at 298.15 K (kcal/mol): -1704.278675987