Molecule SMILES: OC1C=CC2=CON=C12
Rotational constants A, B, C (GHz): 3.27926, 1.62873, 1.1424
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 990.9219
Zero-point vibrational energy (Hartree): 0.102735
Internal energy at 0 K (Hartree): -436.669048
Internal energy at 298.15 K (Hartree): -436.662313
Enthalpy at 298.15 K (Hartree): -436.661369
Free energy at 298.15 K (Hartree): -436.70021
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1489.726446288
Atomization energy at 298.15 K (kcal/mol): -1497.9436766431
Atomization enthalpy at 298.15 K (kcal/mol): -1505.647604636
Atomization free energy at 298.15 K (kcal/mol): -1392.8892574081