Molecule SMILES: CC(C#N)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.22271, 1.13409, 1.0556
Dipole moment mu (Debye): 4.2064
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1188.3315
Zero-point vibrational energy (Hartree): 0.124962
Internal energy at 0 K (Hartree): -400.794221
Internal energy at 298.15 K (Hartree): -400.786005
Enthalpy at 298.15 K (Hartree): -400.785061
Free energy at 298.15 K (Hartree): -400.827805
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1704.606863194
Atomization energy at 298.15 K (kcal/mol): -1713.672485717
Atomization enthalpy at 298.15 K (kcal/mol): -1722.56240572
Atomization free energy at 298.15 K (kcal/mol): -1596.174563012