Molecule SMILES: Cc1ccoc1CC#N
Rotational constants A, B, C (GHz): 2.76382, 1.23069, 0.95383
Dipole moment mu (Debye): 4.3456
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1226.9288
Zero-point vibrational energy (Hartree): 0.124385
Internal energy at 0 K (Hartree): -400.79833
Internal energy at 298.15 K (Hartree): -400.789802
Enthalpy at 298.15 K (Hartree): -400.788858
Free energy at 298.15 K (Hartree): -400.832788
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1707.1852976751
Atomization energy at 298.15 K (kcal/mol): -1716.0551373901
Atomization enthalpy at 298.15 K (kcal/mol): -1724.945057393
Atomization free energy at 298.15 K (kcal/mol): -1599.3014403591