Molecule SMILES: CC(=O)C(N=CN)C#N
Rotational constants A, B, C (GHz): 2.3337, 1.18155, 0.81471
Dipole moment mu (Debye): 4.2626
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1361.8355
Zero-point vibrational energy (Hartree): 0.121487
Internal energy at 0 K (Hartree): -434.095189
Internal energy at 298.15 K (Hartree): -434.085195
Enthalpy at 298.15 K (Hartree): -434.084251
Free energy at 298.15 K (Hartree): -434.131083
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1595.916029304
Atomization energy at 298.15 K (kcal/mol): -1603.864685807
Atomization enthalpy at 298.15 K (kcal/mol): -1612.75460581
Atomization free energy at 298.15 K (kcal/mol): -1488.317061074