Molecule SMILES: Cn1c(cc(n1)C#N)O
Rotational constants A, B, C (GHz): 4.06041, 1.11089, 0.87709
Dipole moment mu (Debye): 6.7171
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1227.4168
Zero-point vibrational energy (Hartree): 0.10162
Internal energy at 0 K (Hartree): -432.901158
Internal energy at 298.15 K (Hartree): -432.892721
Enthalpy at 298.15 K (Hartree): -432.891777
Free energy at 298.15 K (Hartree): -432.93563
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1474.502450439
Atomization energy at 298.15 K (kcal/mol): -1481.651032967
Atomization enthalpy at 298.15 K (kcal/mol): -1489.35496096
Atomization free energy at 298.15 K (kcal/mol): -1379.382126183