Molecule SMILES: CNC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.32064, 1.43826, 0.95796
Dipole moment mu (Debye): 3.3289
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1226.4
Zero-point vibrational energy (Hartree): 0.134818
Internal energy at 0 K (Hartree): -417.9808
Internal energy at 298.15 K (Hartree): -417.971311
Enthalpy at 298.15 K (Hartree): -417.970367
Free energy at 298.15 K (Hartree): -418.015521
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1672.740073647
Atomization energy at 298.15 K (kcal/mol): -1681.894802448
Atomization enthalpy at 298.15 K (kcal/mol): -1691.377718456
Atomization free energy at 298.15 K (kcal/mol): -1558.027663393