Molecule SMILES: CCC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.29509, 1.22327, 1.08054
Dipole moment mu (Debye): 0.2196
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1248.8582
Zero-point vibrational energy (Hartree): 0.208398
Internal energy at 0 K (Hartree): -351.157678
Internal energy at 298.15 K (Hartree): -351.149479
Enthalpy at 298.15 K (Hartree): -351.148535
Free energy at 298.15 K (Hartree): -351.190245
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -2216.931566172
Atomization energy at 298.15 K (kcal/mol): -2232.2289805741
Atomization enthalpy at 298.15 K (kcal/mol): -2245.269872612
Atomization free energy at 298.15 K (kcal/mol): -2061.6268537261