Molecule SMILES: N=C1NC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.54834, 1.48164, 1.04785
Dipole moment mu (Debye): 0.9906
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1096.8384
Zero-point vibrational energy (Hartree): 0.101774
Internal energy at 0 K (Hartree): -432.887902
Internal energy at 298.15 K (Hartree): -432.879882
Enthalpy at 298.15 K (Hartree): -432.878938
Free energy at 298.15 K (Hartree): -432.92085
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1466.184191135
Atomization energy at 298.15 K (kcal/mol): -1473.594444916
Atomization enthalpy at 298.15 K (kcal/mol): -1481.298372909
Atomization free energy at 298.15 K (kcal/mol): -1370.107543163