Molecule SMILES: O=C1C2CC=CC1C=C2
Rotational constants A, B, C (GHz): 2.22698, 1.9472, 1.85809
Dipole moment mu (Debye): 2.8339
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 892.2702
Zero-point vibrational energy (Hartree): 0.138592
Internal energy at 0 K (Hartree): -384.719922
Internal energy at 298.15 K (Hartree): -384.713167
Enthalpy at 298.15 K (Hartree): -384.712223
Free energy at 298.15 K (Hartree): -384.750758
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1806.587743347
Atomization energy at 298.15 K (kcal/mol): -1817.459336772
Atomization enthalpy at 298.15 K (kcal/mol): -1826.94225278
Atomization free energy at 298.15 K (kcal/mol): -1690.0536744661