Molecule SMILES: OC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.31177, 1.8455, 1.25121
Dipole moment mu (Debye): 1.0471
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 968.7029
Zero-point vibrational energy (Hartree): 0.155429
Internal energy at 0 K (Hartree): -347.813226
Internal energy at 298.15 K (Hartree): -347.805734
Enthalpy at 298.15 K (Hartree): -347.80479
Free energy at 298.15 K (Hartree): -347.845038
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1768.642274117
Atomization energy at 298.15 K (kcal/mol): -1779.939318644
Atomization enthalpy at 298.15 K (kcal/mol): -1790.015858166
Atomization free energy at 298.15 K (kcal/mol): -1648.476810653