Molecule SMILES: CNC(C)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.53981, 1.07585, 0.91645
Dipole moment mu (Debye): 3.8854
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1342.3486
Zero-point vibrational energy (Hartree): 0.15606
Internal energy at 0 K (Hartree): -419.214372
Internal energy at 298.15 K (Hartree): -419.20382
Enthalpy at 298.15 K (Hartree): -419.202876
Free energy at 298.15 K (Hartree): -419.250413
Heat capacity at 298.15 K (cal/mol K): 36.923
Atomization energy at 0 K (kcal/mol): -1818.9659858811
Atomization energy at 298.15 K (kcal/mol): -1829.2307781031
Atomization enthalpy at 298.15 K (kcal/mol): -1839.899686121
Atomization free energy at 298.15 K (kcal/mol): -1691.710925735