Molecule SMILES: C#CCNC(C=O)C=O
Rotational constants A, B, C (GHz): 3.06437, 0.83148, 0.69531
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1552.8009
Zero-point vibrational energy (Hartree): 0.119811
Internal energy at 0 K (Hartree): -437.843437
Internal energy at 298.15 K (Hartree): -437.833389
Enthalpy at 298.15 K (Hartree): -437.832444
Free energy at 298.15 K (Hartree): -437.88071
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1598.814493375
Atomization energy at 298.15 K (kcal/mol): -1606.729891901
Atomization enthalpy at 298.15 K (kcal/mol): -1615.619184395
Atomization free energy at 298.15 K (kcal/mol): -1492.4410502221