Molecule SMILES: O=CC1=CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.37711, 1.04848, 0.91372
Dipole moment mu (Debye): 4.7563
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1245.9965
Zero-point vibrational energy (Hartree): 0.113765
Internal energy at 0 K (Hartree): -416.841488
Internal energy at 298.15 K (Hartree): -416.833444
Enthalpy at 298.15 K (Hartree): -416.832499
Free energy at 298.15 K (Hartree): -416.874795
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1585.6631597531
Atomization energy at 298.15 K (kcal/mol): -1593.947533571
Atomization enthalpy at 298.15 K (kcal/mol): -1602.24383006
Atomization free energy at 298.15 K (kcal/mol): -1483.434413545