Molecule SMILES: COc1ccoc(=O)c1
Rotational constants A, B, C (GHz): 3.11097, 1.29291, 0.91868
Dipole moment mu (Debye): 4.6432
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1197.4576
Zero-point vibrational energy (Hartree): 0.113107
Internal energy at 0 K (Hartree): -457.819723
Internal energy at 298.15 K (Hartree): -457.812047
Enthalpy at 298.15 K (Hartree): -457.811103
Free energy at 298.15 K (Hartree): -457.852088
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1596.2046834441
Atomization energy at 298.15 K (kcal/mol): -1604.7199805741
Atomization enthalpy at 298.15 K (kcal/mol): -1613.0169045721
Atomization free energy at 298.15 K (kcal/mol): -1493.4889902521