Molecule SMILES: CC(C#N)C1=COC=N1
Rotational constants A, B, C (GHz): 3.34758, 1.20952, 0.94082
Dipole moment mu (Debye): 2.8687
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1187.0501
Zero-point vibrational energy (Hartree): 0.113638
Internal energy at 0 K (Hartree): -416.855447
Internal energy at 298.15 K (Hartree): -416.847444
Enthalpy at 298.15 K (Hartree): -416.8465
Free energy at 298.15 K (Hartree): -416.888814
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1594.4225578841
Atomization energy at 298.15 K (kcal/mol): -1602.7326595711
Atomization enthalpy at 298.15 K (kcal/mol): -1611.029583569
Atomization free energy at 298.15 K (kcal/mol): -1492.2314622161