Molecule SMILES: CC1=CC(C#N)C(O)C1
Rotational constants A, B, C (GHz): 3.00351, 1.20293, 0.97597
Dipole moment mu (Debye): 4.0224
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1237.1343
Zero-point vibrational energy (Hartree): 0.147448
Internal energy at 0 K (Hartree): -401.981838
Internal energy at 298.15 K (Hartree): -401.97301
Enthalpy at 298.15 K (Hartree): -401.972066
Free energy at 298.15 K (Hartree): -402.015343
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1821.995599333
Atomization energy at 298.15 K (kcal/mol): -1832.454291836
Atomization enthalpy at 298.15 K (kcal/mol): -1842.530203849
Atomization free energy at 298.15 K (kcal/mol): -1700.142764168