Molecule SMILES: CC1=CC(O)CC1C#N
Rotational constants A, B, C (GHz): 2.04862, 1.53324, 1.10964
Dipole moment mu (Debye): 3.847
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1159.1926
Zero-point vibrational energy (Hartree): 0.147708
Internal energy at 0 K (Hartree): -401.980937
Internal energy at 298.15 K (Hartree): -401.971997
Enthalpy at 298.15 K (Hartree): -401.971053
Free energy at 298.15 K (Hartree): -402.015005
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1821.430213724
Atomization energy at 298.15 K (kcal/mol): -1831.818625219
Atomization enthalpy at 298.15 K (kcal/mol): -1841.894537232
Atomization free energy at 298.15 K (kcal/mol): -1699.930666126