Molecule SMILES: Cc1cc2c([nH]1)COC2
Rotational constants A, B, C (GHz): 4.75635, 1.15486, 0.94574
Dipole moment mu (Debye): 2.9922
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1233.1559
Zero-point vibrational energy (Hartree): 0.14961
Internal energy at 0 K (Hartree): -401.980557
Internal energy at 298.15 K (Hartree): -401.972382
Enthalpy at 298.15 K (Hartree): -401.971438
Free energy at 298.15 K (Hartree): -402.013547
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1821.191760304
Atomization energy at 298.15 K (kcal/mol): -1832.0602161841
Atomization enthalpy at 298.15 K (kcal/mol): -1842.136128197
Atomization free energy at 298.15 K (kcal/mol): -1699.0157580041