Molecule SMILES: C#CC(=N)NC=O
Rotational constants A, B, C (GHz): 7.97173, 1.58911, 1.32499
Dipole moment mu (Debye): 5.2935
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 824.0097
Zero-point vibrational energy (Hartree): 0.07735
Internal energy at 0 K (Hartree): -339.419688
Internal energy at 298.15 K (Hartree): -339.412572
Enthalpy at 298.15 K (Hartree): -339.411628
Free energy at 298.15 K (Hartree): -339.451361
Heat capacity at 298.15 K (cal/mol K): 24.356
Atomization energy at 0 K (kcal/mol): -1129.018585363
Atomization energy at 298.15 K (kcal/mol): -1134.329821539
Atomization enthalpy at 298.15 K (kcal/mol): -1140.256016535
Atomization free energy at 298.15 K (kcal/mol): -1057.389688031