Molecule SMILES: CC1OCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.22396, 1.43353, 1.10635
Dipole moment mu (Debye): 3.1063
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1088.3684
Zero-point vibrational energy (Hartree): 0.135198
Internal energy at 0 K (Hartree): -458.960592
Internal energy at 298.15 K (Hartree): -458.952599
Enthalpy at 298.15 K (Hartree): -458.951655
Free energy at 298.15 K (Hartree): -458.993316
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1684.2586288511
Atomization energy at 298.15 K (kcal/mol): -1694.3521111161
Atomization enthalpy at 298.15 K (kcal/mol): -1703.8350271241
Atomization free energy at 298.15 K (kcal/mol): -1568.397249618