Molecule SMILES: CC1CCC=CC=C1C
Rotational constants A, B, C (GHz): 2.32696, 1.4839, 0.97553
Dipole moment mu (Debye): 0.6631
Isotropic polarizability alpha (Bohr^3): 96.52
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1292.256
Zero-point vibrational energy (Hartree): 0.207109
Internal energy at 0 K (Hartree): -351.179761
Internal energy at 298.15 K (Hartree): -351.170665
Enthalpy at 298.15 K (Hartree): -351.169721
Free energy at 298.15 K (Hartree): -351.213371
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2230.788847419
Atomization energy at 298.15 K (kcal/mol): -2245.5233862481
Atomization enthalpy at 298.15 K (kcal/mol): -2258.564278286
Atomization free energy at 298.15 K (kcal/mol): -2076.1386268601