Molecule SMILES: O1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 4.55635, 3.69736, 3.29154
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 508.2855
Zero-point vibrational energy (Hartree): 0.103739
Internal energy at 0 K (Hartree): -307.28191
Internal energy at 298.15 K (Hartree): -307.277175
Enthalpy at 298.15 K (Hartree): -307.27623
Free energy at 298.15 K (Hartree): -307.309961
Heat capacity at 298.15 K (cal/mol K): 19.963
Atomization energy at 0 K (kcal/mol): -1339.769993049
Atomization energy at 298.15 K (kcal/mol): -1348.35368866
Atomization enthalpy at 298.15 K (kcal/mol): -1355.465248157
Atomization free energy at 298.15 K (kcal/mol): -1253.113510185