Molecule SMILES: NC1C(CO)C1(N)C#N
Rotational constants A, B, C (GHz): 2.85449, 1.05935, 0.9902
Dipole moment mu (Debye): 3.313
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1260.2803
Zero-point vibrational energy (Hartree): 0.148732
Internal energy at 0 K (Hartree): -435.244067
Internal energy at 298.15 K (Hartree): -435.234645
Enthalpy at 298.15 K (Hartree): -435.233701
Free energy at 298.15 K (Hartree): -435.277964
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1688.995694292
Atomization energy at 298.15 K (kcal/mol): -1699.080391431
Atomization enthalpy at 298.15 K (kcal/mol): -1709.156303444
Atomization free energy at 298.15 K (kcal/mol): -1566.772628817