Molecule SMILES: C1OCC1C1CC=CC1
Rotational constants A, B, C (GHz): 3.92735, 1.0372, 0.89982
Dipole moment mu (Debye): 1.9583
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1326.79
Zero-point vibrational energy (Hartree): 0.184178
Internal energy at 0 K (Hartree): -387.078025
Internal energy at 298.15 K (Hartree): -387.069673
Enthalpy at 298.15 K (Hartree): -387.068729
Free energy at 298.15 K (Hartree): -387.112162
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -2030.6153589461
Atomization energy at 298.15 K (kcal/mol): -2044.0390314741
Atomization enthalpy at 298.15 K (kcal/mol): -2055.893931502
Atomization free energy at 298.15 K (kcal/mol): -1889.4107737301