Molecule SMILES: O=CC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 4.30627, 0.98586, 0.88227
Dipole moment mu (Debye): 2.9812
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1241.4551
Zero-point vibrational energy (Hartree): 0.088861
Internal energy at 0 K (Hartree): -452.762532
Internal energy at 298.15 K (Hartree): -452.754605
Enthalpy at 298.15 K (Hartree): -452.753661
Free energy at 298.15 K (Hartree): -452.796217
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1399.7843263001
Atomization energy at 298.15 K (kcal/mol): -1406.3643856741
Atomization enthalpy at 298.15 K (kcal/mol): -1413.4753176621
Atomization free energy at 298.15 K (kcal/mol): -1310.907716594