Molecule SMILES: CC1=CC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 5.44763, 0.90688, 0.82249
Dipole moment mu (Debye): 2.6718
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1408.4083
Zero-point vibrational energy (Hartree): 0.148183
Internal energy at 0 K (Hartree): -401.967652
Internal energy at 298.15 K (Hartree): -401.959094
Enthalpy at 298.15 K (Hartree): -401.95815
Free energy at 298.15 K (Hartree): -402.001436
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1813.093756659
Atomization energy at 298.15 K (kcal/mol): -1823.7218765921
Atomization enthalpy at 298.15 K (kcal/mol): -1833.797788605
Atomization free energy at 298.15 K (kcal/mol): -1691.4159965051