Molecule SMILES: C(CC(=O)NC=N)C#N
Rotational constants A, B, C (GHz): 7.16725, 0.62116, 0.57565
Dipole moment mu (Debye): 5.2123
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1800.5483
Zero-point vibrational energy (Hartree): 0.123469
Internal energy at 0 K (Hartree): -434.11073
Internal energy at 298.15 K (Hartree): -434.101012
Enthalpy at 298.15 K (Hartree): -434.100068
Free energy at 298.15 K (Hartree): -434.148147
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1605.668146673
Atomization energy at 298.15 K (kcal/mol): -1613.78999566
Atomization enthalpy at 298.15 K (kcal/mol): -1622.679915663
Atomization free energy at 298.15 K (kcal/mol): -1499.02487465