Molecule SMILES: CNC(=O)NC(=N)C#C
Rotational constants A, B, C (GHz): 4.05674, 0.90097, 0.74067
Dipole moment mu (Debye): 3.4155
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1468.6247
Zero-point vibrational energy (Hartree): 0.12348
Internal energy at 0 K (Hartree): -434.0832
Internal energy at 298.15 K (Hartree): -434.073515
Enthalpy at 298.15 K (Hartree): -434.072571
Free energy at 298.15 K (Hartree): -434.118719
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1588.392823903
Atomization energy at 298.15 K (kcal/mol): -1596.535380687
Atomization enthalpy at 298.15 K (kcal/mol): -1605.42530069
Atomization free energy at 298.15 K (kcal/mol): -1480.558539798