Molecule SMILES: CC1C=CCC1C1CC1
Rotational constants A, B, C (GHz): 2.88019, 1.21142, 0.95482
Dipole moment mu (Debye): 0.1352
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1320.8113
Zero-point vibrational energy (Hartree): 0.206888
Internal energy at 0 K (Hartree): -351.157257
Internal energy at 298.15 K (Hartree): -351.148333
Enthalpy at 298.15 K (Hartree): -351.147388
Free energy at 298.15 K (Hartree): -351.190999
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -2216.6673848831
Atomization energy at 298.15 K (kcal/mol): -2231.5098552601
Atomization enthalpy at 298.15 K (kcal/mol): -2244.550119789
Atomization free energy at 298.15 K (kcal/mol): -2062.099995512