Molecule SMILES: N=C1CC=CC(O1)C#N
Rotational constants A, B, C (GHz): 2.61792, 1.4606, 1.15692
Dipole moment mu (Debye): 3.6588
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1067.4013
Zero-point vibrational energy (Hartree): 0.113464
Internal energy at 0 K (Hartree): -416.828171
Internal energy at 298.15 K (Hartree): -416.820299
Enthalpy at 298.15 K (Hartree): -416.819355
Free energy at 298.15 K (Hartree): -416.861779
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1577.3066224
Atomization energy at 298.15 K (kcal/mol): -1585.698927766
Atomization enthalpy at 298.15 K (kcal/mol): -1593.995851764
Atomization free energy at 298.15 K (kcal/mol): -1475.266756401