Molecule SMILES: CCC1NC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.06606, 1.39135, 0.91781
Dipole moment mu (Debye): 3.8708
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1291.863
Zero-point vibrational energy (Hartree): 0.145803
Internal energy at 0 K (Hartree): -401.942118
Internal energy at 298.15 K (Hartree): -401.932658
Enthalpy at 298.15 K (Hartree): -401.931714
Free energy at 298.15 K (Hartree): -401.976829
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1797.070941853
Atomization energy at 298.15 K (kcal/mol): -1807.133048668
Atomization enthalpy at 298.15 K (kcal/mol): -1817.208960681
Atomization free energy at 298.15 K (kcal/mol): -1675.974882542