Molecule SMILES: OC(C#N)C1=COC=N1
Rotational constants A, B, C (GHz): 3.36675, 1.13199, 1.04233
Dipole moment mu (Debye): 4.473
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1129.1929
Zero-point vibrational energy (Hartree): 0.090265
Internal energy at 0 K (Hartree): -452.772724
Internal energy at 298.15 K (Hartree): -452.765079
Enthalpy at 298.15 K (Hartree): -452.764135
Free energy at 298.15 K (Hartree): -452.80591
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1406.179898028
Atomization energy at 298.15 K (kcal/mol): -1412.93691494
Atomization enthalpy at 298.15 K (kcal/mol): -1420.047846928
Atomization free energy at 298.15 K (kcal/mol): -1316.990161331