Molecule SMILES: C#CCNC(=O)NC=O
Rotational constants A, B, C (GHz): 4.67185, 0.71268, 0.69629
Dipole moment mu (Debye): 6.0384
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1595.1003
Zero-point vibrational energy (Hartree): 0.110536
Internal energy at 0 K (Hartree): -453.958438
Internal energy at 298.15 K (Hartree): -453.948767
Enthalpy at 298.15 K (Hartree): -453.947823
Free energy at 298.15 K (Hartree): -453.994889
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1522.37448454
Atomization energy at 298.15 K (kcal/mol): -1529.637273706
Atomization enthalpy at 298.15 K (kcal/mol): -1537.934197704
Atomization free energy at 298.15 K (kcal/mol): -1421.862602956