Molecule SMILES: O1C2C3C=CC4C1C2C34
Rotational constants A, B, C (GHz): 2.99898, 2.22715, 2.1256
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 772.9537
Zero-point vibrational energy (Hartree): 0.139592
Internal energy at 0 K (Hartree): -384.637544
Internal energy at 298.15 K (Hartree): -384.632092
Enthalpy at 298.15 K (Hartree): -384.631148
Free energy at 298.15 K (Hartree): -384.666936
Heat capacity at 298.15 K (cal/mol K): 24.417
Atomization energy at 0 K (kcal/mol): -1754.894806945
Atomization energy at 298.15 K (kcal/mol): -1766.5840445971
Atomization enthalpy at 298.15 K (kcal/mol): -1776.066960605
Atomization free energy at 298.15 K (kcal/mol): -1637.454615068