Molecule SMILES: Cc1cc([nH]c1C#N)O
Rotational constants A, B, C (GHz): 2.83564, 1.28621, 0.88973
Dipole moment mu (Debye): 5.5668
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1225.9108
Zero-point vibrational energy (Hartree): 0.113108
Internal energy at 0 K (Hartree): -416.870126
Internal energy at 298.15 K (Hartree): -416.861485
Enthalpy at 298.15 K (Hartree): -416.860541
Free energy at 298.15 K (Hartree): -416.903446
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1603.6337624951
Atomization energy at 298.15 K (kcal/mol): -1611.5435134401
Atomization enthalpy at 298.15 K (kcal/mol): -1619.840437438
Atomization free energy at 298.15 K (kcal/mol): -1501.413173904