Molecule SMILES: CN1N=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.52982, 1.87634, 1.08459
Dipole moment mu (Debye): 5.1858
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1044.5014
Zero-point vibrational energy (Hartree): 0.114152
Internal energy at 0 K (Hartree): -450.151114
Internal energy at 298.15 K (Hartree): -450.142998
Enthalpy at 298.15 K (Hartree): -450.142054
Free energy at 298.15 K (Hartree): -450.184639
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1482.405298785
Atomization energy at 298.15 K (kcal/mol): -1490.643236937
Atomization enthalpy at 298.15 K (kcal/mol): -1498.940160935
Atomization free energy at 298.15 K (kcal/mol): -1379.697135701