Molecule SMILES: COC(=O)C1=CCOC1
Rotational constants A, B, C (GHz): 4.19902, 0.9936, 0.81579
Dipole moment mu (Debye): 0.6924
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1371.8838
Zero-point vibrational energy (Hartree): 0.135242
Internal energy at 0 K (Hartree): -458.996187
Internal energy at 298.15 K (Hartree): -458.98728
Enthalpy at 298.15 K (Hartree): -458.986335
Free energy at 298.15 K (Hartree): -459.030819
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1706.5948117061
Atomization energy at 298.15 K (kcal/mol): -1716.114750745
Atomization enthalpy at 298.15 K (kcal/mol): -1725.597039244
Atomization free energy at 298.15 K (kcal/mol): -1591.930719645