Molecule SMILES: Cc1cc(oc1OC)N
Rotational constants A, B, C (GHz): 2.27575, 1.44551, 0.91797
Dipole moment mu (Debye): 1.8708
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1278.5367
Zero-point vibrational energy (Hartree): 0.146247
Internal energy at 0 K (Hartree): -439.105398
Internal energy at 298.15 K (Hartree): -439.095598
Enthalpy at 298.15 K (Hartree): -439.094654
Free energy at 298.15 K (Hartree): -439.140793
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1762.8547586101
Atomization energy at 298.15 K (kcal/mol): -1772.7028848561
Atomization enthalpy at 298.15 K (kcal/mol): -1782.778796869
Atomization free energy at 298.15 K (kcal/mol): -1641.931891783