Molecule SMILES: C(C=O)NCC#CC#N
Rotational constants A, B, C (GHz): 8.24853, 0.43833, 0.4204
Dipole moment mu (Debye): 3.3001
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 2362.8391
Zero-point vibrational energy (Hartree): 0.110599
Internal energy at 0 K (Hartree): -416.780659
Internal energy at 298.15 K (Hartree): -416.770984
Enthalpy at 298.15 K (Hartree): -416.77004
Free energy at 298.15 K (Hartree): -416.817104
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1547.4924147921
Atomization energy at 298.15 K (kcal/mol): -1554.753321431
Atomization enthalpy at 298.15 K (kcal/mol): -1563.050245429
Atomization free energy at 298.15 K (kcal/mol): -1447.232791826