Molecule SMILES: O=C1CC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.68064, 1.78428, 1.75642
Dipole moment mu (Debye): 2.8221
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 888.7733
Zero-point vibrational energy (Hartree): 0.138786
Internal energy at 0 K (Hartree): -384.722647
Internal energy at 298.15 K (Hartree): -384.716142
Enthalpy at 298.15 K (Hartree): -384.715197
Free energy at 298.15 K (Hartree): -384.753239
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1808.297705372
Atomization energy at 298.15 K (kcal/mol): -1819.326176047
Atomization enthalpy at 298.15 K (kcal/mol): -1828.808464546
Atomization free energy at 298.15 K (kcal/mol): -1691.6105242951