Molecule SMILES: CCC1OCC1OC=O
Rotational constants A, B, C (GHz): 2.75075, 0.97006, 0.76877
Dipole moment mu (Debye): 2.6769
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1484.542
Zero-point vibrational energy (Hartree): 0.157305
Internal energy at 0 K (Hartree): -460.166707
Internal energy at 298.15 K (Hartree): -460.157154
Enthalpy at 298.15 K (Hartree): -460.15621
Free energy at 298.15 K (Hartree): -460.202634
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1813.2550264721
Atomization energy at 298.15 K (kcal/mol): -1824.1467001851
Atomization enthalpy at 298.15 K (kcal/mol): -1834.815608203
Atomization free energy at 298.15 K (kcal/mol): -1686.0325967941