Molecule SMILES: NC1(C=CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.31709, 1.61876, 1.38673
Dipole moment mu (Debye): 2.759
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 996.2209
Zero-point vibrational energy (Hartree): 0.112182
Internal energy at 0 K (Hartree): -416.798472
Internal energy at 298.15 K (Hartree): -416.789955
Enthalpy at 298.15 K (Hartree): -416.789011
Free energy at 298.15 K (Hartree): -416.831375
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1558.670232609
Atomization energy at 298.15 K (kcal/mol): -1566.6577946701
Atomization enthalpy at 298.15 K (kcal/mol): -1574.954718668
Atomization free energy at 298.15 K (kcal/mol): -1456.187972765