Molecule SMILES: COc1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 2.28779, 1.59605, 0.94584
Dipole moment mu (Debye): 7.5513
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1158.822
Zero-point vibrational energy (Hartree): 0.102546
Internal energy at 0 K (Hartree): -432.883731
Internal energy at 298.15 K (Hartree): -432.875799
Enthalpy at 298.15 K (Hartree): -432.874855
Free energy at 298.15 K (Hartree): -432.916641
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1463.566851096
Atomization energy at 298.15 K (kcal/mol): -1471.032325669
Atomization enthalpy at 298.15 K (kcal/mol): -1478.7362536621
Atomization free energy at 298.15 K (kcal/mol): -1367.4663577821