Molecule SMILES: COc1c(c[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.36737, 1.56305, 0.94709
Dipole moment mu (Debye): 5.491
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1157.3988
Zero-point vibrational energy (Hartree): 0.102805
Internal energy at 0 K (Hartree): -432.897182
Internal energy at 298.15 K (Hartree): -432.889224
Enthalpy at 298.15 K (Hartree): -432.88828
Free energy at 298.15 K (Hartree): -432.930086
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1472.007474655
Atomization energy at 298.15 K (kcal/mol): -1479.4566339941
Atomization enthalpy at 298.15 K (kcal/mol): -1487.160561987
Atomization free energy at 298.15 K (kcal/mol): -1375.903216287