Molecule SMILES: C1OCC1C1CCC=C1
Rotational constants A, B, C (GHz): 4.36791, 0.95287, 0.82028
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1415.2106
Zero-point vibrational energy (Hartree): 0.184214
Internal energy at 0 K (Hartree): -387.078141
Internal energy at 298.15 K (Hartree): -387.069724
Enthalpy at 298.15 K (Hartree): -387.06878
Free energy at 298.15 K (Hartree): -387.11238
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -2030.6881499901
Atomization energy at 298.15 K (kcal/mol): -2044.071034433
Atomization enthalpy at 298.15 K (kcal/mol): -2055.925934461
Atomization free energy at 298.15 K (kcal/mol): -1889.547570692