Molecule SMILES: N=C1NC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.53997, 1.48756, 1.05274
Dipole moment mu (Debye): 0.7594
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1097.4393
Zero-point vibrational energy (Hartree): 0.101686
Internal energy at 0 K (Hartree): -432.882466
Internal energy at 298.15 K (Hartree): -432.874466
Enthalpy at 298.15 K (Hartree): -432.873521
Free energy at 298.15 K (Hartree): -432.915325
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1462.7730522111
Atomization energy at 298.15 K (kcal/mol): -1470.195856172
Atomization enthalpy at 298.15 K (kcal/mol): -1477.899156656
Atomization free energy at 298.15 K (kcal/mol): -1366.640555938