Molecule SMILES: CNC=Nc1ccno1
Rotational constants A, B, C (GHz): 6.35362, 0.82181, 0.731
Dipole moment mu (Debye): 4.7318
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1496.2895
Zero-point vibrational energy (Hartree): 0.124827
Internal energy at 0 K (Hartree): -434.070868
Internal energy at 298.15 K (Hartree): -434.062118
Enthalpy at 298.15 K (Hartree): -434.061174
Free energy at 298.15 K (Hartree): -434.105821
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1580.654382915
Atomization energy at 298.15 K (kcal/mol): -1589.383660614
Atomization enthalpy at 298.15 K (kcal/mol): -1598.273580617
Atomization free energy at 298.15 K (kcal/mol): -1472.464928716