Molecule SMILES: C(=O)C#CC(=N)NC=O
Rotational constants A, B, C (GHz): 5.70967, 0.61558, 0.55567
Dipole moment mu (Debye): 2.4002
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1813.9637
Zero-point vibrational energy (Hartree): 0.087191
Internal energy at 0 K (Hartree): -452.735515
Internal energy at 298.15 K (Hartree): -452.726153
Enthalpy at 298.15 K (Hartree): -452.725208
Free energy at 298.15 K (Hartree): -452.772534
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1382.830915647
Atomization energy at 298.15 K (kcal/mol): -1388.510499606
Atomization enthalpy at 298.15 K (kcal/mol): -1395.620804085
Atomization free energy at 298.15 K (kcal/mol): -1296.046420947