Molecule SMILES: N=C1OC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.34481, 1.39423, 1.11575
Dipole moment mu (Debye): 4.6158
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1041.9643
Zero-point vibrational energy (Hartree): 0.102686
Internal energy at 0 K (Hartree): -432.856426
Internal energy at 298.15 K (Hartree): -432.849234
Enthalpy at 298.15 K (Hartree): -432.84829
Free energy at 298.15 K (Hartree): -432.88843
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1446.432717851
Atomization energy at 298.15 K (kcal/mol): -1454.3625490841
Atomization enthalpy at 298.15 K (kcal/mol): -1462.066477077
Atomization free energy at 298.15 K (kcal/mol): -1349.7637013831