Molecule SMILES: c1cc-2nccc2oc1
Rotational constants A, B, C (GHz): 3.90927, 1.74163, 1.20485
Dipole moment mu (Debye): 3.2542
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 942.4748
Zero-point vibrational energy (Hartree): 0.104913
Internal energy at 0 K (Hartree): -399.598341
Internal energy at 298.15 K (Hartree): -399.592433
Enthalpy at 298.15 K (Hartree): -399.591489
Free energy at 298.15 K (Hartree): -399.628454
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1582.0330201881
Atomization energy at 298.15 K (kcal/mol): -1590.769827995
Atomization enthalpy at 298.15 K (kcal/mol): -1598.473755988
Atomization free energy at 298.15 K (kcal/mol): -1484.793598039