Molecule SMILES: O1C2C1C1C=CC2C=C1
Rotational constants A, B, C (GHz): 2.69154, 2.0646, 2.05021
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 814.6078
Zero-point vibrational energy (Hartree): 0.13888
Internal energy at 0 K (Hartree): -384.667088
Internal energy at 298.15 K (Hartree): -384.661113
Enthalpy at 298.15 K (Hartree): -384.660169
Free energy at 298.15 K (Hartree): -384.696835
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1773.433932841
Atomization energy at 298.15 K (kcal/mol): -1784.794983286
Atomization enthalpy at 298.15 K (kcal/mol): -1794.277899294
Atomization free energy at 298.15 K (kcal/mol): -1656.216506659