Molecule SMILES: CC1CC2=C(CCC2)C1
Rotational constants A, B, C (GHz): 3.8804, 1.09889, 0.90235
Dipole moment mu (Debye): 0.0231
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1377.7058
Zero-point vibrational energy (Hartree): 0.208431
Internal energy at 0 K (Hartree): -351.196013
Internal energy at 298.15 K (Hartree): -351.187471
Enthalpy at 298.15 K (Hartree): -351.186527
Free energy at 298.15 K (Hartree): -351.229163
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -2240.987123687
Atomization energy at 298.15 K (kcal/mol): -2256.0693025021
Atomization enthalpy at 298.15 K (kcal/mol): -2269.11019454
Atomization free energy at 298.15 K (kcal/mol): -2086.0482489881