Molecule SMILES: NC1C(=O)NC=C1C#C
Rotational constants A, B, C (GHz): 3.40803, 1.25067, 0.94842
Dipole moment mu (Debye): 3.6187
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1167.6861
Zero-point vibrational energy (Hartree): 0.11253
Internal energy at 0 K (Hartree): -416.811233
Internal energy at 298.15 K (Hartree): -416.802632
Enthalpy at 298.15 K (Hartree): -416.801688
Free energy at 298.15 K (Hartree): -416.844516
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1566.677874958
Atomization energy at 298.15 K (kcal/mol): -1574.612726263
Atomization enthalpy at 298.15 K (kcal/mol): -1582.909650261
Atomization free energy at 298.15 K (kcal/mol): -1464.434068534