Molecule SMILES: CN1C2C1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.94487, 1.32932, 1.0988
Dipole moment mu (Debye): 2.2722
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1123.6567
Zero-point vibrational energy (Hartree): 0.121964
Internal energy at 0 K (Hartree): -400.673631
Internal energy at 298.15 K (Hartree): -400.665116
Enthalpy at 298.15 K (Hartree): -400.664172
Free energy at 298.15 K (Hartree): -400.706889
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1628.935552884
Atomization energy at 298.15 K (kcal/mol): -1637.8135502161
Atomization enthalpy at 298.15 K (kcal/mol): -1646.703470219
Atomization free energy at 298.15 K (kcal/mol): -1520.298684768