Molecule SMILES: c1c(n[nH]n1)OCC#N
Rotational constants A, B, C (GHz): 7.83856, 0.7951, 0.72514
Dipole moment mu (Debye): 3.8482
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1416.632
Zero-point vibrational energy (Hartree): 0.090971
Internal energy at 0 K (Hartree): -448.922156
Internal energy at 298.15 K (Hartree): -448.91448
Enthalpy at 298.15 K (Hartree): -448.913535
Free energy at 298.15 K (Hartree): -448.955552
Heat capacity at 298.15 K (cal/mol K): 26.573
Atomization energy at 0 K (kcal/mol): -1339.074713077
Atomization energy at 298.15 K (kcal/mol): -1345.811649701
Atomization enthalpy at 298.15 K (kcal/mol): -1352.92195418
Atomization free energy at 298.15 K (kcal/mol): -1249.656563104