Molecule SMILES: Cc1c[nH]nc1OC
Rotational constants A, B, C (GHz): 3.23234, 1.97646, 1.24554
Dipole moment mu (Debye): 1.5876
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 957.6263
Zero-point vibrational energy (Hartree): 0.131228
Internal energy at 0 K (Hartree): -379.940922
Internal energy at 298.15 K (Hartree): -379.932776
Enthalpy at 298.15 K (Hartree): -379.931832
Free energy at 298.15 K (Hartree): -379.973636
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1551.564320693
Atomization energy at 298.15 K (kcal/mol): -1560.672613828
Atomization enthalpy at 298.15 K (kcal/mol): -1569.56316134
Atomization free energy at 298.15 K (kcal/mol): -1444.719618281