Molecule SMILES: N=C1NC(=O)NC=N1
Rotational constants A, B, C (GHz): 4.07907, 2.04033, 1.36004
Dipole moment mu (Debye): 3.542
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 814.952
Zero-point vibrational energy (Hartree): 0.087768
Internal energy at 0 K (Hartree): -410.919789
Internal energy at 298.15 K (Hartree): -410.913574
Enthalpy at 298.15 K (Hartree): -410.91263
Free energy at 298.15 K (Hartree): -410.950403
Heat capacity at 298.15 K (cal/mol K): 23.165
Atomization energy at 0 K (kcal/mol): -1241.437450222
Atomization energy at 298.15 K (kcal/mol): -1248.201997242
Atomization enthalpy at 298.15 K (kcal/mol): -1254.720560734
Atomization free energy at 298.15 K (kcal/mol): -1159.400688616