Molecule SMILES: CC1=CCC(=CCC1)C
Rotational constants A, B, C (GHz): 2.75128, 1.18457, 0.93302
Dipole moment mu (Debye): 0.042
Isotropic polarizability alpha (Bohr^3): 94.36
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1378.0129
Zero-point vibrational energy (Hartree): 0.206056
Internal energy at 0 K (Hartree): -351.179894
Internal energy at 298.15 K (Hartree): -351.170449
Enthalpy at 298.15 K (Hartree): -351.169505
Free energy at 298.15 K (Hartree): -351.213857
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -2230.872306116
Atomization energy at 298.15 K (kcal/mol): -2245.3878443041
Atomization enthalpy at 298.15 K (kcal/mol): -2258.428736342
Atomization free energy at 298.15 K (kcal/mol): -2076.4435962341