Molecule SMILES: N=C1NC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.66928, 0.99376, 0.89943
Dipole moment mu (Debye): 2.8445
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1250.1127
Zero-point vibrational energy (Hartree): 0.114342
Internal energy at 0 K (Hartree): -450.089868
Internal energy at 298.15 K (Hartree): -450.082219
Enthalpy at 298.15 K (Hartree): -450.081275
Free energy at 298.15 K (Hartree): -450.122719
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1443.972882571
Atomization energy at 298.15 K (kcal/mol): -1452.503867426
Atomization enthalpy at 298.15 K (kcal/mol): -1460.800791424
Atomization free energy at 298.15 K (kcal/mol): -1340.841778421