Molecule SMILES: c1c[nH]c(c1C#N)O
Rotational constants A, B, C (GHz): 3.7435, 1.93508, 1.27567
Dipole moment mu (Debye): 5.1043
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 860.2287
Zero-point vibrational energy (Hartree): 0.085915
Internal energy at 0 K (Hartree): -377.577465
Internal energy at 298.15 K (Hartree): -377.570723
Enthalpy at 298.15 K (Hartree): -377.569779
Free energy at 298.15 K (Hartree): -377.60834
Heat capacity at 298.15 K (cal/mol K): 25.185
Atomization energy at 0 K (kcal/mol): -1324.1770219081
Atomization energy at 298.15 K (kcal/mol): -1330.6121267031
Atomization enthalpy at 298.15 K (kcal/mol): -1337.130690195
Atomization free energy at 298.15 K (kcal/mol): -1242.9202539891