Molecule SMILES: C1CC2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.2909, 2.75613, 2.16257
Dipole moment mu (Debye): 0.3096
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 725.3651
Zero-point vibrational energy (Hartree): 0.158055
Internal energy at 0 K (Hartree): -310.674809
Internal energy at 298.15 K (Hartree): -310.669117
Enthalpy at 298.15 K (Hartree): -310.668173
Free energy at 298.15 K (Hartree): -310.704126
Heat capacity at 298.15 K (cal/mol K): 24.684
Atomization energy at 0 K (kcal/mol): -1818.460213627
Atomization energy at 298.15 K (kcal/mol): -1830.8874018631
Atomization enthalpy at 298.15 K (kcal/mol): -1840.963941385
Atomization free energy at 298.15 K (kcal/mol): -1696.98513888