Molecule SMILES: CC12NC(C1C#C)C2=O
Rotational constants A, B, C (GHz): 3.2328, 1.31033, 1.11431
Dipole moment mu (Debye): 1.4244
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1100.602
Zero-point vibrational energy (Hartree): 0.122509
Internal energy at 0 K (Hartree): -400.662537
Internal energy at 298.15 K (Hartree): -400.654119
Enthalpy at 298.15 K (Hartree): -400.653175
Free energy at 298.15 K (Hartree): -400.695392
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1621.973968038
Atomization energy at 298.15 K (kcal/mol): -1630.912833743
Atomization enthalpy at 298.15 K (kcal/mol): -1639.802753746
Atomization free energy at 298.15 K (kcal/mol): -1513.0842137951