Molecule SMILES: Cn1cc(cc1C#N)O
Rotational constants A, B, C (GHz): 3.24555, 1.22773, 0.89587
Dipole moment mu (Debye): 3.3545
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1214.8354
Zero-point vibrational energy (Hartree): 0.113147
Internal energy at 0 K (Hartree): -416.855623
Internal energy at 298.15 K (Hartree): -416.84698
Enthalpy at 298.15 K (Hartree): -416.846036
Free energy at 298.15 K (Hartree): -416.88954
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1594.532999468
Atomization energy at 298.15 K (kcal/mol): -1602.441495395
Atomization enthalpy at 298.15 K (kcal/mol): -1610.738419393
Atomization free energy at 298.15 K (kcal/mol): -1492.68703375