Molecule SMILES: CC(C#N)C1=CCOC1
Rotational constants A, B, C (GHz): 3.03285, 1.0444, 0.96058
Dipole moment mu (Debye): 4.1004
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1295.3047
Zero-point vibrational energy (Hartree): 0.147434
Internal energy at 0 K (Hartree): -401.966089
Internal energy at 298.15 K (Hartree): -401.957054
Enthalpy at 298.15 K (Hartree): -401.956109
Free energy at 298.15 K (Hartree): -402.000827
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1812.112960092
Atomization energy at 298.15 K (kcal/mol): -1822.4417582321
Atomization enthalpy at 298.15 K (kcal/mol): -1832.517042736
Atomization free energy at 298.15 K (kcal/mol): -1691.0338435241