Molecule SMILES: OC1C=CC2=NOC=C12
Rotational constants A, B, C (GHz): 3.34479, 1.58733, 1.13025
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 997.6037
Zero-point vibrational energy (Hartree): 0.102978
Internal energy at 0 K (Hartree): -436.671146
Internal energy at 298.15 K (Hartree): -436.664488
Enthalpy at 298.15 K (Hartree): -436.663544
Free energy at 298.15 K (Hartree): -436.70222
Heat capacity at 298.15 K (cal/mol K): 26.039
Atomization energy at 0 K (kcal/mol): -1491.0429601701
Atomization energy at 298.15 K (kcal/mol): -1499.308508718
Atomization enthalpy at 298.15 K (kcal/mol): -1507.012436711
Atomization free energy at 298.15 K (kcal/mol): -1394.1505504981