Molecule SMILES: Cc1c(oc(n1)C)C#N
Rotational constants A, B, C (GHz): 2.8222, 1.33984, 0.91888
Dipole moment mu (Debye): 3.6695
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1221.5323
Zero-point vibrational energy (Hartree): 0.11227
Internal energy at 0 K (Hartree): -416.876058
Internal energy at 298.15 K (Hartree): -416.867441
Enthalpy at 298.15 K (Hartree): -416.866497
Free energy at 298.15 K (Hartree): -416.909775
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1607.356145883
Atomization energy at 298.15 K (kcal/mol): -1615.280957044
Atomization enthalpy at 298.15 K (kcal/mol): -1623.577881042
Atomization free energy at 298.15 K (kcal/mol): -1505.3846783651