Molecule SMILES: CNC(=O)C(N)C#C
Rotational constants A, B, C (GHz): 2.87365, 1.62894, 1.08086
Dipole moment mu (Debye): 3.4833
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1073.1748
Zero-point vibrational energy (Hartree): 0.129126
Internal energy at 0 K (Hartree): -379.908972
Internal energy at 298.15 K (Hartree): -379.899589
Enthalpy at 298.15 K (Hartree): -379.898645
Free energy at 298.15 K (Hartree): -379.943517
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1531.515408143
Atomization energy at 298.15 K (kcal/mol): -1539.847472645
Atomization enthalpy at 298.15 K (kcal/mol): -1548.738020157
Atomization free energy at 298.15 K (kcal/mol): -1425.81967471