Molecule SMILES: CN=c1cc(cno1)N
Rotational constants A, B, C (GHz): 3.88785, 1.16105, 0.89964
Dipole moment mu (Debye): 4.824
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1255.173
Zero-point vibrational energy (Hartree): 0.123944
Internal energy at 0 K (Hartree): -434.046765
Internal energy at 298.15 K (Hartree): -434.0382
Enthalpy at 298.15 K (Hartree): -434.037256
Free energy at 298.15 K (Hartree): -434.080105
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1565.529533488
Atomization energy at 298.15 K (kcal/mol): -1574.374900352
Atomization enthalpy at 298.15 K (kcal/mol): -1583.264820355
Atomization free energy at 298.15 K (kcal/mol): -1456.327907272