Molecule SMILES: O=CC1=CCNC1C#N
Rotational constants A, B, C (GHz): 2.12079, 1.69825, 1.03307
Dipole moment mu (Debye): 6.766
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1114.5055
Zero-point vibrational energy (Hartree): 0.112857
Internal energy at 0 K (Hartree): -416.824122
Internal energy at 298.15 K (Hartree): -416.815808
Enthalpy at 298.15 K (Hartree): -416.814864
Free energy at 298.15 K (Hartree): -416.858174
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1574.765838459
Atomization energy at 298.15 K (kcal/mol): -1582.8807848471
Atomization enthalpy at 298.15 K (kcal/mol): -1591.177708845
Atomization free energy at 298.15 K (kcal/mol): -1473.004586456