Molecule SMILES: OC12CCC=C1C=CC2
Rotational constants A, B, C (GHz): 2.82203, 1.7048, 1.35859
Dipole moment mu (Debye): 1.2461
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1006.3397
Zero-point vibrational energy (Hartree): 0.161022
Internal energy at 0 K (Hartree): -385.91419
Internal energy at 298.15 K (Hartree): -385.906609
Enthalpy at 298.15 K (Hartree): -385.905665
Free energy at 298.15 K (Hartree): -385.945719
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1928.1500418451
Atomization energy at 298.15 K (kcal/mol): -1940.280418324
Atomization enthalpy at 298.15 K (kcal/mol): -1950.949326342
Atomization free energy at 298.15 K (kcal/mol): -1798.679874929