Molecule SMILES: OCC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.39693, 1.64876, 1.1968
Dipole moment mu (Debye): 2.0257
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1048.6839
Zero-point vibrational energy (Hartree): 0.135108
Internal energy at 0 K (Hartree): -458.936228
Internal energy at 298.15 K (Hartree): -458.928001
Enthalpy at 298.15 K (Hartree): -458.927057
Free energy at 298.15 K (Hartree): -458.969371
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1668.9699995751
Atomization energy at 298.15 K (kcal/mol): -1678.916644734
Atomization enthalpy at 298.15 K (kcal/mol): -1688.399560742
Atomization free energy at 298.15 K (kcal/mol): -1553.3715466131