Molecule SMILES: COc1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.54853, 1.51046, 0.95413
Dipole moment mu (Debye): 3.9239
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1124.436
Zero-point vibrational energy (Hartree): 0.076973
Internal energy at 0 K (Hartree): -468.773203
Internal energy at 298.15 K (Hartree): -468.765452
Enthalpy at 298.15 K (Hartree): -468.764508
Free energy at 298.15 K (Hartree): -468.806238
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1257.8763034951
Atomization energy at 298.15 K (kcal/mol): -1263.6776242
Atomization enthalpy at 298.15 K (kcal/mol): -1270.195560183
Atomization free energy at 298.15 K (kcal/mol): -1174.9691869061