Molecule SMILES: O=C1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.1367, 2.57647, 2.33429
Dipole moment mu (Debye): 2.4327
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 682.0412
Zero-point vibrational energy (Hartree): 0.109085
Internal energy at 0 K (Hartree): -345.415584
Internal energy at 298.15 K (Hartree): -345.409913
Enthalpy at 298.15 K (Hartree): -345.408969
Free energy at 298.15 K (Hartree): -345.445026
Heat capacity at 298.15 K (cal/mol K): 23.383
Atomization energy at 0 K (kcal/mol): -1519.8035801671
Atomization energy at 298.15 K (kcal/mol): -1528.6891076071
Atomization enthalpy at 298.15 K (kcal/mol): -1536.393663109
Atomization free energy at 298.15 K (kcal/mol): -1424.892843917