Molecule SMILES: O=CC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.28748, 1.51045, 1.48948
Dipole moment mu (Debye): 2.4672
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 950.0243
Zero-point vibrational energy (Hartree): 0.136883
Internal energy at 0 K (Hartree): -384.680829
Internal energy at 298.15 K (Hartree): -384.673836
Enthalpy at 298.15 K (Hartree): -384.672892
Free energy at 298.15 K (Hartree): -384.712307
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1782.0565340101
Atomization energy at 298.15 K (kcal/mol): -1792.7787802931
Atomization enthalpy at 298.15 K (kcal/mol): -1802.261696301
Atomization free energy at 298.15 K (kcal/mol): -1665.9253259071