Molecule SMILES: NC12C(O)C1CC2C#N
Rotational constants A, B, C (GHz): 2.1979, 1.55304, 1.39818
Dipole moment mu (Debye): 5.1106
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1029.3167
Zero-point vibrational energy (Hartree): 0.136288
Internal energy at 0 K (Hartree): -417.980618
Internal energy at 298.15 K (Hartree): -417.972024
Enthalpy at 298.15 K (Hartree): -417.97108
Free energy at 298.15 K (Hartree): -418.013458
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1672.625867009
Atomization energy at 298.15 K (kcal/mol): -1682.342216365
Atomization enthalpy at 298.15 K (kcal/mol): -1691.825132373
Atomization free energy at 298.15 K (kcal/mol): -1556.733112326