Molecule SMILES: CC(=O)NC=NCC#N
Rotational constants A, B, C (GHz): 3.896, 0.75207, 0.63532
Dipole moment mu (Debye): 5.5032
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1680.5995
Zero-point vibrational energy (Hartree): 0.122775
Internal energy at 0 K (Hartree): -434.118106
Internal energy at 298.15 K (Hartree): -434.108342
Enthalpy at 298.15 K (Hartree): -434.107398
Free energy at 298.15 K (Hartree): -434.154328
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1610.296653057
Atomization energy at 298.15 K (kcal/mol): -1618.38963663
Atomization enthalpy at 298.15 K (kcal/mol): -1627.279556633
Atomization free energy at 298.15 K (kcal/mol): -1502.903507779