Molecule SMILES: CC1=CC(O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.12984, 1.37796, 0.97445
Dipole moment mu (Debye): 5.0507
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1247.5014
Zero-point vibrational energy (Hartree): 0.14756
Internal energy at 0 K (Hartree): -401.981435
Internal energy at 298.15 K (Hartree): -401.972456
Enthalpy at 298.15 K (Hartree): -401.971512
Free energy at 298.15 K (Hartree): -402.015742
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1821.742713206
Atomization energy at 298.15 K (kcal/mol): -1832.1066518501
Atomization enthalpy at 298.15 K (kcal/mol): -1842.182563863
Atomization free energy at 298.15 K (kcal/mol): -1700.393140259