Molecule SMILES: c1cc([nH]c1C#N)O
Rotational constants A, B, C (GHz): 6.22265, 1.35171, 1.11048
Dipole moment mu (Debye): 5.635
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 965.3982
Zero-point vibrational energy (Hartree): 0.085628
Internal energy at 0 K (Hartree): -377.57445
Internal energy at 298.15 K (Hartree): -377.567605
Enthalpy at 298.15 K (Hartree): -377.566661
Free energy at 298.15 K (Hartree): -377.605404
Heat capacity at 298.15 K (cal/mol K): 25.367
Atomization energy at 0 K (kcal/mol): -1322.2850822731
Atomization energy at 298.15 K (kcal/mol): -1328.6555536411
Atomization enthalpy at 298.15 K (kcal/mol): -1335.174117133
Atomization free energy at 298.15 K (kcal/mol): -1241.0778875651