Molecule SMILES: CC1COC2CCC=C12
Rotational constants A, B, C (GHz): 2.7135, 1.5539, 1.07898
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1168.7934
Zero-point vibrational energy (Hartree): 0.184536
Internal energy at 0 K (Hartree): -387.109226
Internal energy at 298.15 K (Hartree): -387.10104
Enthalpy at 298.15 K (Hartree): -387.100096
Free energy at 298.15 K (Hartree): -387.14199
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -2050.194267255
Atomization energy at 298.15 K (kcal/mol): -2063.722106277
Atomization enthalpy at 298.15 K (kcal/mol): -2075.577006305
Atomization free energy at 298.15 K (kcal/mol): -1908.128112182