Molecule SMILES: CNC(=N)C(=O)C#C
Rotational constants A, B, C (GHz): 4.60237, 1.33211, 1.03977
Dipole moment mu (Debye): 0.6659
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1076.757
Zero-point vibrational energy (Hartree): 0.105057
Internal energy at 0 K (Hartree): -378.702878
Internal energy at 298.15 K (Hartree): -378.693882
Enthalpy at 298.15 K (Hartree): -378.692938
Free energy at 298.15 K (Hartree): -378.737395
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1402.532188211
Atomization energy at 298.15 K (kcal/mol): -1409.329993208
Atomization enthalpy at 298.15 K (kcal/mol): -1417.03454871
Atomization free energy at 298.15 K (kcal/mol): -1310.189846298