Molecule SMILES: COC(=O)c1ccoc1
Rotational constants A, B, C (GHz): 4.62029, 1.03518, 0.85022
Dipole moment mu (Debye): 1.4754
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1289.3419
Zero-point vibrational energy (Hartree): 0.112924
Internal energy at 0 K (Hartree): -457.823417
Internal energy at 298.15 K (Hartree): -457.815314
Enthalpy at 298.15 K (Hartree): -457.814369
Free energy at 298.15 K (Hartree): -457.856907
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1598.5227016901
Atomization energy at 298.15 K (kcal/mol): -1606.770052477
Atomization enthalpy at 298.15 K (kcal/mol): -1615.066348966
Atomization free energy at 298.15 K (kcal/mol): -1496.512956123