Molecule SMILES: C1C2CC1C1COCC21
Rotational constants A, B, C (GHz): 3.23877, 1.64768, 1.48052
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 978.3861
Zero-point vibrational energy (Hartree): 0.18755
Internal energy at 0 K (Hartree): -387.08643
Internal energy at 298.15 K (Hartree): -387.079811
Enthalpy at 298.15 K (Hartree): -387.078867
Free energy at 298.15 K (Hartree): -387.117174
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -2035.8895720911
Atomization energy at 298.15 K (kcal/mol): -2050.4007177161
Atomization enthalpy at 298.15 K (kcal/mol): -2062.255617744
Atomization free energy at 298.15 K (kcal/mol): -1892.5558488381