Molecule SMILES: OC1=CC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 5.59247, 0.91292, 0.82629
Dipole moment mu (Debye): 2.4497
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1338.0513
Zero-point vibrational energy (Hartree): 0.124641
Internal energy at 0 K (Hartree): -437.890532
Internal energy at 298.15 K (Hartree): -437.882327
Enthalpy at 298.15 K (Hartree): -437.881383
Free energy at 298.15 K (Hartree): -437.92365
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1628.3670297301
Atomization energy at 298.15 K (kcal/mol): -1637.438927343
Atomization enthalpy at 298.15 K (kcal/mol): -1646.328847346
Atomization free energy at 298.15 K (kcal/mol): -1519.386286682