Molecule SMILES: Cc1cc2c(o1)COC2
Rotational constants A, B, C (GHz): 4.79655, 1.18338, 0.96643
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1199.1931
Zero-point vibrational energy (Hartree): 0.137166
Internal energy at 0 K (Hartree): -421.848838
Internal energy at 298.15 K (Hartree): -421.84101
Enthalpy at 298.15 K (Hartree): -421.840066
Free energy at 298.15 K (Hartree): -421.881456
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1750.8078408281
Atomization energy at 298.15 K (kcal/mol): -1761.0054895871
Atomization enthalpy at 298.15 K (kcal/mol): -1770.488405595
Atomization free energy at 298.15 K (kcal/mol): -1635.1359693131