Molecule SMILES: C#CC(=O)NC=N
Rotational constants A, B, C (GHz): 8.17957, 1.59325, 1.33351
Dipole moment mu (Debye): 5.1914
Isotropic polarizability alpha (Bohr^3): 58.24
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 827.4768
Zero-point vibrational energy (Hartree): 0.077374
Internal energy at 0 K (Hartree): -339.418028
Internal energy at 298.15 K (Hartree): -339.410839
Enthalpy at 298.15 K (Hartree): -339.409895
Free energy at 298.15 K (Hartree): -339.449597
Heat capacity at 298.15 K (cal/mol K): 24.471
Atomization energy at 0 K (kcal/mol): -1127.976920423
Atomization energy at 298.15 K (kcal/mol): -1133.242348442
Atomization enthalpy at 298.15 K (kcal/mol): -1139.168543438
Atomization free energy at 298.15 K (kcal/mol): -1056.282762155