Molecule SMILES: C1CC(=O)NC=C1C#N
Rotational constants A, B, C (GHz): 4.93895, 0.99924, 0.84946
Dipole moment mu (Debye): 2.2275
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1261.3387
Zero-point vibrational energy (Hartree): 0.115057
Internal energy at 0 K (Hartree): -416.881945
Internal energy at 298.15 K (Hartree): -416.874246
Enthalpy at 298.15 K (Hartree): -416.873302
Free energy at 298.15 K (Hartree): -416.914476
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1611.050291366
Atomization energy at 298.15 K (kcal/mol): -1619.5511557891
Atomization enthalpy at 298.15 K (kcal/mol): -1627.848079787
Atomization free energy at 298.15 K (kcal/mol): -1508.334598174