Molecule SMILES: CNC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.95738, 1.14182, 0.95358
Dipole moment mu (Debye): 3.6408
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1273.2296
Zero-point vibrational energy (Hartree): 0.134026
Internal energy at 0 K (Hartree): -417.975035
Internal energy at 298.15 K (Hartree): -417.965364
Enthalpy at 298.15 K (Hartree): -417.96442
Free energy at 298.15 K (Hartree): -418.010315
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1669.122484262
Atomization energy at 298.15 K (kcal/mol): -1678.163006425
Atomization enthalpy at 298.15 K (kcal/mol): -1687.645922433
Atomization free energy at 298.15 K (kcal/mol): -1554.760851539