Molecule SMILES: NC1=CC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.9059, 1.27332, 0.93815
Dipole moment mu (Debye): 5.3824
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1201.8158
Zero-point vibrational energy (Hartree): 0.12425
Internal energy at 0 K (Hartree): -400.762376
Internal energy at 298.15 K (Hartree): -400.753966
Enthalpy at 298.15 K (Hartree): -400.753021
Free energy at 298.15 K (Hartree): -400.795505
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -1684.623839089
Atomization energy at 298.15 K (kcal/mol): -1693.567724866
Atomization enthalpy at 298.15 K (kcal/mol): -1702.45701736
Atomization free energy at 298.15 K (kcal/mol): -1575.906022312