Molecule SMILES: NC(=O)NC1CC1C#C
Rotational constants A, B, C (GHz): 2.99916, 1.00902, 0.80176
Dipole moment mu (Debye): 2.9956
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1394.3316
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -417.998693
Internal energy at 298.15 K (Hartree): -417.989322
Enthalpy at 298.15 K (Hartree): -417.988378
Free energy at 298.15 K (Hartree): -418.033889
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1683.968092184
Atomization energy at 298.15 K (kcal/mol): -1693.196867047
Atomization enthalpy at 298.15 K (kcal/mol): -1702.679783055
Atomization free energy at 298.15 K (kcal/mol): -1569.553748705