Molecule SMILES: CC1CCC(=C1)C1CC1
Rotational constants A, B, C (GHz): 4.16066, 0.89539, 0.8158
Dipole moment mu (Debye): 0.3686
Isotropic polarizability alpha (Bohr^3): 94.69
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1525.3877
Zero-point vibrational energy (Hartree): 0.206878
Internal energy at 0 K (Hartree): -351.166533
Internal energy at 298.15 K (Hartree): -351.157481
Enthalpy at 298.15 K (Hartree): -351.156537
Free energy at 298.15 K (Hartree): -351.200511
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -2222.4881583671
Atomization energy at 298.15 K (kcal/mol): -2237.2503075921
Atomization enthalpy at 298.15 K (kcal/mol): -2250.29119963
Atomization free energy at 298.15 K (kcal/mol): -2068.0688611201