Molecule SMILES: COc1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.4503, 1.55815, 0.95826
Dipole moment mu (Debye): 5.5195
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1132.5223
Zero-point vibrational energy (Hartree): 0.091074
Internal energy at 0 K (Hartree): -448.93158
Internal energy at 298.15 K (Hartree): -448.923805
Enthalpy at 298.15 K (Hartree): -448.92286
Free energy at 298.15 K (Hartree): -448.964404
Heat capacity at 298.15 K (cal/mol K): 27.266
Atomization energy at 0 K (kcal/mol): -1344.988357893
Atomization energy at 298.15 K (kcal/mol): -1351.663171126
Atomization enthalpy at 298.15 K (kcal/mol): -1358.773475605
Atomization free energy at 298.15 K (kcal/mol): -1255.211272772