Molecule SMILES: C1C=Cc2c1c(on2)N
Rotational constants A, B, C (GHz): 3.45745, 1.58678, 1.09608
Dipole moment mu (Debye): 4.2262
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1034.3544
Zero-point vibrational energy (Hartree): 0.115179
Internal energy at 0 K (Hartree): -416.810357
Internal energy at 298.15 K (Hartree): -416.803409
Enthalpy at 298.15 K (Hartree): -416.802465
Free energy at 298.15 K (Hartree): -416.841453
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1566.1281770741
Atomization energy at 298.15 K (kcal/mol): -1575.1003007561
Atomization enthalpy at 298.15 K (kcal/mol): -1583.397224754
Atomization free energy at 298.15 K (kcal/mol): -1462.5120084671