Molecule SMILES: COC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.13811, 1.0871, 0.85611
Dipole moment mu (Debye): 2.8123
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1345.0652
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -460.168769
Internal energy at 298.15 K (Hartree): -460.159779
Enthalpy at 298.15 K (Hartree): -460.158835
Free energy at 298.15 K (Hartree): -460.203134
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1814.5489500301
Atomization energy at 298.15 K (kcal/mol): -1825.79391131
Atomization enthalpy at 298.15 K (kcal/mol): -1836.462819328
Atomization free energy at 298.15 K (kcal/mol): -1686.346351294