Molecule SMILES: c1c(c[nH]c1O)C#N
Rotational constants A, B, C (GHz): 6.99243, 1.27774, 1.08033
Dipole moment mu (Debye): 5.872
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 985.2757
Zero-point vibrational energy (Hartree): 0.085579
Internal energy at 0 K (Hartree): -377.574025
Internal energy at 298.15 K (Hartree): -377.567142
Enthalpy at 298.15 K (Hartree): -377.566197
Free energy at 298.15 K (Hartree): -377.604991
Heat capacity at 298.15 K (cal/mol K): 25.526
Atomization energy at 0 K (kcal/mol): -1322.0183909481
Atomization energy at 298.15 K (kcal/mol): -1328.365016974
Atomization enthalpy at 298.15 K (kcal/mol): -1334.882952957
Atomization free energy at 298.15 K (kcal/mol): -1240.818726348