Molecule SMILES: Cc1cc([nH]c1OC)N
Rotational constants A, B, C (GHz): 2.58412, 1.27751, 0.90587
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1313.1994
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -419.229203
Internal energy at 298.15 K (Hartree): -419.219159
Enthalpy at 298.15 K (Hartree): -419.218215
Free energy at 298.15 K (Hartree): -419.264385
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -1828.2725718601
Atomization energy at 298.15 K (kcal/mol): -1838.8561386541
Atomization enthalpy at 298.15 K (kcal/mol): -1849.525046672
Atomization free energy at 298.15 K (kcal/mol): -1700.478481483