Molecule SMILES: CC(C#N)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.43956, 1.13532, 0.80663
Dipole moment mu (Debye): 2.4192
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1372.6304
Zero-point vibrational energy (Hartree): 0.123892
Internal energy at 0 K (Hartree): -434.12098
Internal energy at 298.15 K (Hartree): -434.111566
Enthalpy at 298.15 K (Hartree): -434.110622
Free energy at 298.15 K (Hartree): -434.156388
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1612.100113923
Atomization energy at 298.15 K (kcal/mol): -1620.412725646
Atomization enthalpy at 298.15 K (kcal/mol): -1629.302645649
Atomization free energy at 298.15 K (kcal/mol): -1504.196176319