Molecule SMILES: COC1(C)CCC=CC1
Rotational constants A, B, C (GHz): 2.29893, 1.41591, 1.30882
Dipole moment mu (Debye): 0.9342
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1169.8025
Zero-point vibrational energy (Hartree): 0.205533
Internal energy at 0 K (Hartree): -388.304215
Internal energy at 298.15 K (Hartree): -388.294736
Enthalpy at 298.15 K (Hartree): -388.293792
Free energy at 298.15 K (Hartree): -388.338145
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -2172.208999742
Atomization energy at 298.15 K (kcal/mol): -2186.702575115
Atomization enthalpy at 298.15 K (kcal/mol): -2199.743467153
Atomization free energy at 298.15 K (kcal/mol): -2017.503558391