Molecule SMILES: COc1c[nH]c(n1)C#N
Rotational constants A, B, C (GHz): 4.13236, 1.04915, 0.84115
Dipole moment mu (Debye): 4.2222
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1278.9982
Zero-point vibrational energy (Hartree): 0.102368
Internal energy at 0 K (Hartree): -432.908924
Internal energy at 298.15 K (Hartree): -432.900926
Enthalpy at 298.15 K (Hartree): -432.899982
Free energy at 298.15 K (Hartree): -432.941963
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1479.3756853331
Atomization energy at 298.15 K (kcal/mol): -1486.7997443121
Atomization enthalpy at 298.15 K (kcal/mol): -1494.5036723051
Atomization free energy at 298.15 K (kcal/mol): -1383.35614068