Molecule SMILES: COC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.28983, 1.56785, 1.06951
Dipole moment mu (Debye): 0.9279
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1203.1247
Zero-point vibrational energy (Hartree): 0.182447
Internal energy at 0 K (Hartree): -387.075301
Internal energy at 298.15 K (Hartree): -387.066456
Enthalpy at 298.15 K (Hartree): -387.065512
Free energy at 298.15 K (Hartree): -387.109408
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -2028.9060244301
Atomization energy at 298.15 K (kcal/mol): -2042.0203350211
Atomization enthalpy at 298.15 K (kcal/mol): -2053.875235049
Atomization free energy at 298.15 K (kcal/mol): -1887.682613944