Molecule SMILES: COC1CC=CCC=C1
Rotational constants A, B, C (GHz): 3.03113, 1.14356, 0.89537
Dipole moment mu (Debye): 1.1856
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1354.6444
Zero-point vibrational energy (Hartree): 0.18291
Internal energy at 0 K (Hartree): -387.084944
Internal energy at 298.15 K (Hartree): -387.075898
Enthalpy at 298.15 K (Hartree): -387.074954
Free energy at 298.15 K (Hartree): -387.119401
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -2034.9570937171
Atomization energy at 298.15 K (kcal/mol): -2047.945274999
Atomization enthalpy at 298.15 K (kcal/mol): -2059.800175027
Atomization free energy at 298.15 K (kcal/mol): -1893.953311381