Molecule SMILES: CNC(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.32063, 1.28231, 0.87416
Dipole moment mu (Debye): 1.7045
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1307.8321
Zero-point vibrational energy (Hartree): 0.136117
Internal energy at 0 K (Hartree): -451.350921
Internal energy at 298.15 K (Hartree): -451.341412
Enthalpy at 298.15 K (Hartree): -451.340468
Free energy at 298.15 K (Hartree): -451.385891
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1607.443369634
Atomization energy at 298.15 K (kcal/mol): -1616.584293237
Atomization enthalpy at 298.15 K (kcal/mol): -1626.067209245
Atomization free energy at 298.15 K (kcal/mol): -1492.270995283