Molecule SMILES: C#CCCC(=N)NC=O
Rotational constants A, B, C (GHz): 6.86647, 0.62445, 0.57641
Dipole moment mu (Debye): 4.1755
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1816.9253
Zero-point vibrational energy (Hartree): 0.134371
Internal energy at 0 K (Hartree): -418.009148
Internal energy at 298.15 K (Hartree): -417.999427
Enthalpy at 298.15 K (Hartree): -417.998483
Free energy at 298.15 K (Hartree): -418.044999
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1690.528698779
Atomization energy at 298.15 K (kcal/mol): -1699.5378454921
Atomization enthalpy at 298.15 K (kcal/mol): -1709.0207615
Atomization free energy at 298.15 K (kcal/mol): -1576.5253736951