Molecule SMILES: Cn1c(ccc1O)C#N
Rotational constants A, B, C (GHz): 3.34606, 1.34238, 0.96385
Dipole moment mu (Debye): 5.5655
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1138.3079
Zero-point vibrational energy (Hartree): 0.11333
Internal energy at 0 K (Hartree): -416.861552
Internal energy at 298.15 K (Hartree): -416.852954
Enthalpy at 298.15 K (Hartree): -416.85201
Free energy at 298.15 K (Hartree): -416.895448
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1598.2535003291
Atomization energy at 298.15 K (kcal/mol): -1606.190234161
Atomization enthalpy at 298.15 K (kcal/mol): -1614.487158159
Atomization free energy at 298.15 K (kcal/mol): -1496.394356922