Molecule SMILES: NC1=NC=C(OC=N)O1
Rotational constants A, B, C (GHz): 5.10312, 0.92208, 0.81554
Dipole moment mu (Debye): 2.6627
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1339.0273
Zero-point vibrational energy (Hartree): 0.101491
Internal energy at 0 K (Hartree): -470.024739
Internal energy at 298.15 K (Hartree): -470.016615
Enthalpy at 298.15 K (Hartree): -470.01567
Free energy at 298.15 K (Hartree): -470.059024
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1415.374787405
Atomization energy at 298.15 K (kcal/mol): -1422.719152741
Atomization enthalpy at 298.15 K (kcal/mol): -1430.422453225
Atomization free energy at 298.15 K (kcal/mol): -1319.881095294