Molecule SMILES: CN1C(=O)CC=C1C#C
Rotational constants A, B, C (GHz): 3.21834, 1.35173, 0.96334
Dipole moment mu (Debye): 3.019
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1164.6236
Zero-point vibrational energy (Hartree): 0.123071
Internal energy at 0 K (Hartree): -400.76706
Internal energy at 298.15 K (Hartree): -400.758364
Enthalpy at 298.15 K (Hartree): -400.75742
Free energy at 298.15 K (Hartree): -400.800436
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1687.563091245
Atomization energy at 298.15 K (kcal/mol): -1696.327509448
Atomization enthalpy at 298.15 K (kcal/mol): -1705.217429451
Atomization free energy at 298.15 K (kcal/mol): -1579.000269191