Molecule SMILES: c1cc-2nccoc2c1
Rotational constants A, B, C (GHz): 3.86055, 1.75809, 1.20798
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1249
Electronic spatial extent r2 (Bohr^2): 942.5676
Zero-point vibrational energy (Hartree): 0.104105
Internal energy at 0 K (Hartree): -399.57898
Internal energy at 298.15 K (Hartree): -399.572961
Enthalpy at 298.15 K (Hartree): -399.572017
Free energy at 298.15 K (Hartree): -399.609156
Heat capacity at 298.15 K (cal/mol K): 24.65
Atomization energy at 0 K (kcal/mol): -1569.883818439
Atomization energy at 298.15 K (kcal/mol): -1578.5509727471
Atomization enthalpy at 298.15 K (kcal/mol): -1586.25490074
Atomization free energy at 298.15 K (kcal/mol): -1472.683929357