Molecule SMILES: OC12COC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.62836, 1.53454, 1.32555
Dipole moment mu (Debye): 4.5572
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1013.2269
Zero-point vibrational energy (Hartree): 0.135583
Internal energy at 0 K (Hartree): -458.963496
Internal energy at 298.15 K (Hartree): -458.955518
Enthalpy at 298.15 K (Hartree): -458.954574
Free energy at 298.15 K (Hartree): -458.996114
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1686.0809149871
Atomization energy at 298.15 K (kcal/mol): -1696.183809887
Atomization enthalpy at 298.15 K (kcal/mol): -1705.666725895
Atomization free energy at 298.15 K (kcal/mol): -1570.1530198