Molecule SMILES: CNC(=N)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.09467, 0.90395, 0.74391
Dipole moment mu (Debye): 2.8564
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1465.6578
Zero-point vibrational energy (Hartree): 0.122647
Internal energy at 0 K (Hartree): -434.069077
Internal energy at 298.15 K (Hartree): -434.059106
Enthalpy at 298.15 K (Hartree): -434.058162
Free energy at 298.15 K (Hartree): -434.105201
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1579.530514296
Atomization energy at 298.15 K (kcal/mol): -1587.493603506
Atomization enthalpy at 298.15 K (kcal/mol): -1596.383523509
Atomization free energy at 298.15 K (kcal/mol): -1472.075873136