Molecule SMILES: C#CC(=O)NC(=N)CO
Rotational constants A, B, C (GHz): 4.38945, 0.81463, 0.69007
Dipole moment mu (Debye): 4.9926
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1524.42
Zero-point vibrational energy (Hartree): 0.110805
Internal energy at 0 K (Hartree): -453.936862
Internal energy at 298.15 K (Hartree): -453.927567
Enthalpy at 298.15 K (Hartree): -453.926623
Free energy at 298.15 K (Hartree): -453.971676
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1508.835350356
Atomization energy at 298.15 K (kcal/mol): -1516.3340829061
Atomization enthalpy at 298.15 K (kcal/mol): -1524.631006904
Atomization free energy at 298.15 K (kcal/mol): -1407.2962365391