Molecule SMILES: c1c([nH]nc1O)CC#N
Rotational constants A, B, C (GHz): 5.99781, 0.9066, 0.79139
Dipole moment mu (Debye): 2.2481
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1325.2909
Zero-point vibrational energy (Hartree): 0.102449
Internal energy at 0 K (Hartree): -432.903518
Internal energy at 298.15 K (Hartree): -432.895511
Enthalpy at 298.15 K (Hartree): -432.894567
Free energy at 298.15 K (Hartree): -432.937696
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1475.983371679
Atomization energy at 298.15 K (kcal/mol): -1483.401783077
Atomization enthalpy at 298.15 K (kcal/mol): -1491.10571107
Atomization free energy at 298.15 K (kcal/mol): -1380.678559777