Molecule SMILES: Cc1cc(no1)COC
Rotational constants A, B, C (GHz): 4.87558, 0.81855, 0.7213
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1582.8681
Zero-point vibrational energy (Hartree): 0.146257
Internal energy at 0 K (Hartree): -439.077986
Internal energy at 298.15 K (Hartree): -439.068681
Enthalpy at 298.15 K (Hartree): -439.067737
Free energy at 298.15 K (Hartree): -439.113223
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1745.653481902
Atomization energy at 298.15 K (kcal/mol): -1755.812225103
Atomization enthalpy at 298.15 K (kcal/mol): -1765.888137116
Atomization free energy at 298.15 K (kcal/mol): -1624.631468653