Molecule SMILES: c1concc1=O
Rotational constants A, B, C (GHz): 5.89475, 2.78255, 1.89027
Dipole moment mu (Debye): 2.5281
Isotropic polarizability alpha (Bohr^3): 51.32
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 597.6286
Zero-point vibrational energy (Hartree): 0.067759
Internal energy at 0 K (Hartree): -359.30132
Internal energy at 298.15 K (Hartree): -359.296137
Enthalpy at 298.15 K (Hartree): -359.295193
Free energy at 298.15 K (Hartree): -359.330338
Heat capacity at 298.15 K (cal/mol K): 18.997
Atomization energy at 0 K (kcal/mol): -1067.012538546
Atomization energy at 298.15 K (kcal/mol): -1072.648196875
Atomization enthalpy at 298.15 K (kcal/mol): -1077.981395866
Atomization free energy at 298.15 K (kcal/mol): -1000.455168952