Molecule SMILES: c1cc2c(nc1)COC2
Rotational constants A, B, C (GHz): 3.76585, 1.55344, 1.11536
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1032.787
Zero-point vibrational energy (Hartree): 0.127961
Internal energy at 0 K (Hartree): -400.8107
Internal energy at 298.15 K (Hartree): -400.803926
Enthalpy at 298.15 K (Hartree): -400.802982
Free energy at 298.15 K (Hartree): -400.842937
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1714.947584005
Atomization energy at 298.15 K (kcal/mol): -1724.918074506
Atomization enthalpy at 298.15 K (kcal/mol): -1733.807994509
Atomization free energy at 298.15 K (kcal/mol): -1605.6700292001