Molecule SMILES: NC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 3.71692, 2.10365, 1.34465
Dipole moment mu (Debye): 4.8451
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 844.1692
Zero-point vibrational energy (Hartree): 0.097013
Internal energy at 0 K (Hartree): -394.804084
Internal energy at 298.15 K (Hartree): -394.797368
Enthalpy at 298.15 K (Hartree): -394.796424
Free energy at 298.15 K (Hartree): -394.834823
Heat capacity at 298.15 K (cal/mol K): 25.707
Atomization energy at 0 K (kcal/mol): -1317.435692721
Atomization energy at 298.15 K (kcal/mol): -1324.775037985
Atomization enthalpy at 298.15 K (kcal/mol): -1331.886597482
Atomization free energy at 298.15 K (kcal/mol): -1229.099995773