Molecule SMILES: CC1C=CCC2CC1C2
Rotational constants A, B, C (GHz): 2.43501, 1.67396, 1.25454
Dipole moment mu (Debye): 0.2083
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1122.8765
Zero-point vibrational energy (Hartree): 0.208665
Internal energy at 0 K (Hartree): -351.164115
Internal energy at 298.15 K (Hartree): -351.156058
Enthalpy at 298.15 K (Hartree): -351.155114
Free energy at 298.15 K (Hartree): -351.196135
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -2220.970841605
Atomization energy at 298.15 K (kcal/mol): -2236.3573622851
Atomization enthalpy at 298.15 K (kcal/mol): -2249.398254323
Atomization free energy at 298.15 K (kcal/mol): -2065.3228817361