Molecule SMILES: C(C#CC(=O)NC=N)O
Rotational constants A, B, C (GHz): 5.144, 0.60227, 0.54443
Dipole moment mu (Debye): 4.3966
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1924.3183
Zero-point vibrational energy (Hartree): 0.111098
Internal energy at 0 K (Hartree): -453.924886
Internal energy at 298.15 K (Hartree): -453.914963
Enthalpy at 298.15 K (Hartree): -453.914019
Free energy at 298.15 K (Hartree): -453.96211
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1501.3203025721
Atomization energy at 298.15 K (kcal/mol): -1508.4249594701
Atomization enthalpy at 298.15 K (kcal/mol): -1516.7218834681
Atomization free energy at 298.15 K (kcal/mol): -1401.293485445