Molecule SMILES: C#CCNC(=O)CO
Rotational constants A, B, C (GHz): 6.35275, 0.88274, 0.82068
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1341.159
Zero-point vibrational energy (Hartree): 0.115953
Internal energy at 0 K (Hartree): -399.776753
Internal energy at 298.15 K (Hartree): -399.767311
Enthalpy at 298.15 K (Hartree): -399.766367
Free energy at 298.15 K (Hartree): -399.812743
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1460.817734167
Atomization energy at 298.15 K (kcal/mol): -1468.224222894
Atomization enthalpy at 298.15 K (kcal/mol): -1476.521774401
Atomization free energy at 298.15 K (kcal/mol): -1362.766315372