Molecule SMILES: CC1CC=CCC=C1C
Rotational constants A, B, C (GHz): 2.31864, 1.47516, 1.0067
Dipole moment mu (Debye): 0.2606
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1277.3412
Zero-point vibrational energy (Hartree): 0.206629
Internal energy at 0 K (Hartree): -351.170301
Internal energy at 298.15 K (Hartree): -351.161102
Enthalpy at 298.15 K (Hartree): -351.160158
Free energy at 298.15 K (Hartree): -351.203871
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -2224.852612279
Atomization energy at 298.15 K (kcal/mol): -2239.5225176811
Atomization enthalpy at 298.15 K (kcal/mol): -2252.563409719
Atomization free energy at 298.15 K (kcal/mol): -2070.1772913601