Molecule SMILES: NC1=CN=C(OC=N)O1
Rotational constants A, B, C (GHz): 6.70188, 0.87759, 0.77926
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1378.4057
Zero-point vibrational energy (Hartree): 0.101441
Internal energy at 0 K (Hartree): -470.024644
Internal energy at 298.15 K (Hartree): -470.016406
Enthalpy at 298.15 K (Hartree): -470.015462
Free energy at 298.15 K (Hartree): -470.058594
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1415.3151740501
Atomization energy at 298.15 K (kcal/mol): -1422.58800336
Atomization enthalpy at 298.15 K (kcal/mol): -1430.291931353
Atomization free energy at 298.15 K (kcal/mol): -1319.611266424