Molecule SMILES: Cc1cc2c([nH]1)OCC2
Rotational constants A, B, C (GHz): 4.63807, 1.19498, 0.96876
Dipole moment mu (Debye): 0.5737
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.164
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1218.5435
Zero-point vibrational energy (Hartree): 0.149652
Internal energy at 0 K (Hartree): -401.981405
Internal energy at 298.15 K (Hartree): -401.973246
Enthalpy at 298.15 K (Hartree): -401.972302
Free energy at 298.15 K (Hartree): -402.014178
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1821.723887936
Atomization energy at 298.15 K (kcal/mol): -1832.6023839601
Atomization enthalpy at 298.15 K (kcal/mol): -1842.678295973
Atomization free energy at 298.15 K (kcal/mol): -1699.4117161831