Molecule SMILES: C1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 4.29503, 3.59521, 3.17663
Dipole moment mu (Debye): 0.0179
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 544.6956
Zero-point vibrational energy (Hartree): 0.128338
Internal energy at 0 K (Hartree): -271.369084
Internal energy at 298.15 K (Hartree): -271.364215
Enthalpy at 298.15 K (Hartree): -271.363271
Free energy at 298.15 K (Hartree): -271.397203
Heat capacity at 298.15 K (cal/mol K): 21.082
Atomization energy at 0 K (kcal/mol): -1530.805695464
Atomization energy at 298.15 K (kcal/mol): -1541.083037866
Atomization enthalpy at 298.15 K (kcal/mol): -1549.381216882
Atomization free energy at 298.15 K (kcal/mol): -1431.076945112