Molecule SMILES: CCC1CC(C)=C(C)C1
Rotational constants A, B, C (GHz): 2.94901, 0.96779, 0.76079
Dipole moment mu (Debye): 0.136
Isotropic polarizability alpha (Bohr^3): 96.8
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1617.5915
Zero-point vibrational energy (Hartree): 0.228042
Internal energy at 0 K (Hartree): -352.395626
Internal energy at 298.15 K (Hartree): -352.385066
Enthalpy at 298.15 K (Hartree): -352.384121
Free energy at 298.15 K (Hartree): -352.431094
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -2365.90345779
Atomization energy at 298.15 K (kcal/mol): -2381.4964289311
Atomization enthalpy at 298.15 K (kcal/mol): -2395.72268547
Atomization free energy at 298.15 K (kcal/mol): -2199.048187181