Molecule SMILES: COc1c(cno1)C#N
Rotational constants A, B, C (GHz): 2.4556, 1.53144, 0.94891
Dipole moment mu (Debye): 3.9648
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1142.3767
Zero-point vibrational energy (Hartree): 0.089483
Internal energy at 0 K (Hartree): -452.745593
Internal energy at 298.15 K (Hartree): -452.737717
Enthalpy at 298.15 K (Hartree): -452.736773
Free energy at 298.15 K (Hartree): -452.778675
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1389.154951349
Atomization energy at 298.15 K (kcal/mol): -1395.767013682
Atomization enthalpy at 298.15 K (kcal/mol): -1402.87794567
Atomization free energy at 298.15 K (kcal/mol): -1299.8999537161