Molecule SMILES: OC1CC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.49378, 1.88792, 1.83132
Dipole moment mu (Debye): 1.7888
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 896.4883
Zero-point vibrational energy (Hartree): 0.16275
Internal energy at 0 K (Hartree): -385.888699
Internal energy at 298.15 K (Hartree): -385.881961
Enthalpy at 298.15 K (Hartree): -385.881017
Free energy at 298.15 K (Hartree): -385.919366
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1912.154209926
Atomization energy at 298.15 K (kcal/mol): -1924.8135764921
Atomization enthalpy at 298.15 K (kcal/mol): -1935.48248451
Atomization free energy at 298.15 K (kcal/mol): -1782.143130252