Molecule SMILES: c1ccc(c(c1)C#N)O
Rotational constants A, B, C (GHz): 3.0595, 1.51403, 1.01282
Dipole moment mu (Debye): 3.4122
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1081.3569
Zero-point vibrational energy (Hartree): 0.103525
Internal energy at 0 K (Hartree): -399.639536
Internal energy at 298.15 K (Hartree): -399.632408
Enthalpy at 298.15 K (Hartree): -399.631464
Free energy at 298.15 K (Hartree): -399.671112
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1607.8832534431
Atomization energy at 298.15 K (kcal/mol): -1615.8545002701
Atomization enthalpy at 298.15 K (kcal/mol): -1623.558428263
Atomization free energy at 298.15 K (kcal/mol): -1511.5618769611