Molecule SMILES: NC(=O)CC1NC1C#C
Rotational constants A, B, C (GHz): 3.39531, 0.90247, 0.84607
Dipole moment mu (Debye): 3.8118
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1385.5288
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -417.980935
Internal energy at 298.15 K (Hartree): -417.971722
Enthalpy at 298.15 K (Hartree): -417.970777
Free energy at 298.15 K (Hartree): -418.0158
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1672.824787362
Atomization energy at 298.15 K (kcal/mol): -1682.152708647
Atomization enthalpy at 298.15 K (kcal/mol): -1691.634997146
Atomization free energy at 298.15 K (kcal/mol): -1558.202738404