Molecule SMILES: Cc1c([nH]nc1OC)C
Rotational constants A, B, C (GHz): 3.13602, 1.24226, 0.90485
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1306.0606
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -419.237328
Internal energy at 298.15 K (Hartree): -419.227198
Enthalpy at 298.15 K (Hartree): -419.226254
Free energy at 298.15 K (Hartree): -419.273403
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1833.371082485
Atomization energy at 298.15 K (kcal/mol): -1843.900683505
Atomization enthalpy at 298.15 K (kcal/mol): -1854.569591523
Atomization free energy at 298.15 K (kcal/mol): -1706.137357645