Molecule SMILES: Cc1cc(c([nH]1)OC)N
Rotational constants A, B, C (GHz): 2.6838, 1.25831, 0.90815
Dipole moment mu (Debye): 1.1713
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1318.0245
Zero-point vibrational energy (Hartree): 0.158578
Internal energy at 0 K (Hartree): -419.228278
Internal energy at 298.15 K (Hartree): -419.218118
Enthalpy at 298.15 K (Hartree): -419.217174
Free energy at 298.15 K (Hartree): -419.263902
Heat capacity at 298.15 K (cal/mol K): 36.074
Atomization energy at 0 K (kcal/mol): -1827.692126035
Atomization energy at 298.15 K (kcal/mol): -1838.2029017851
Atomization enthalpy at 298.15 K (kcal/mol): -1848.871809803
Atomization free energy at 298.15 K (kcal/mol): -1700.175394636