Molecule SMILES: NC1C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.99109, 1.2672, 0.94294
Dipole moment mu (Debye): 3.6077
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1179.8976
Zero-point vibrational energy (Hartree): 0.126462
Internal energy at 0 K (Hartree): -434.117367
Internal energy at 298.15 K (Hartree): -434.108799
Enthalpy at 298.15 K (Hartree): -434.107855
Free energy at 298.15 K (Hartree): -434.150927
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1609.832923906
Atomization energy at 298.15 K (kcal/mol): -1618.676408243
Atomization enthalpy at 298.15 K (kcal/mol): -1627.566328246
Atomization free energy at 298.15 K (kcal/mol): -1500.76934967