Molecule SMILES: Cc1cc2c(o1)OCC2
Rotational constants A, B, C (GHz): 4.67399, 1.22844, 0.99156
Dipole moment mu (Debye): 1.7131
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1183.8814
Zero-point vibrational energy (Hartree): 0.137346
Internal energy at 0 K (Hartree): -421.851791
Internal energy at 298.15 K (Hartree): -421.843945
Enthalpy at 298.15 K (Hartree): -421.843001
Free energy at 298.15 K (Hartree): -421.884526
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1752.6608749051
Atomization energy at 298.15 K (kcal/mol): -1762.8472285021
Atomization enthalpy at 298.15 K (kcal/mol): -1772.3301445101
Atomization free energy at 298.15 K (kcal/mol): -1637.0624219431