Molecule SMILES: CNC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.25675, 1.28593, 1.05811
Dipole moment mu (Debye): 3.0108
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1214.2295
Zero-point vibrational energy (Hartree): 0.134802
Internal energy at 0 K (Hartree): -417.975821
Internal energy at 298.15 K (Hartree): -417.966323
Enthalpy at 298.15 K (Hartree): -417.965379
Free energy at 298.15 K (Hartree): -418.010873
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1669.615706336
Atomization energy at 298.15 K (kcal/mol): -1678.764787556
Atomization enthalpy at 298.15 K (kcal/mol): -1688.247703564
Atomization free energy at 298.15 K (kcal/mol): -1555.111001561