Molecule SMILES: NC1=NC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.7303, 1.41026, 1.00742
Dipole moment mu (Debye): 4.3112
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1126.8737
Zero-point vibrational energy (Hartree): 0.101157
Internal energy at 0 K (Hartree): -432.881932
Internal energy at 298.15 K (Hartree): -432.87373
Enthalpy at 298.15 K (Hartree): -432.872786
Free energy at 298.15 K (Hartree): -432.914793
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1462.437962405
Atomization energy at 298.15 K (kcal/mol): -1469.7340095481
Atomization enthalpy at 298.15 K (kcal/mol): -1477.437937541
Atomization free energy at 298.15 K (kcal/mol): -1366.30672115