Molecule SMILES: O=COC1OCC2CC12
Rotational constants A, B, C (GHz): 4.22368, 1.03442, 0.91932
Dipole moment mu (Debye): 4.9328
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1258.0119
Zero-point vibrational energy (Hartree): 0.136357
Internal energy at 0 K (Hartree): -458.977905
Internal energy at 298.15 K (Hartree): -458.969991
Enthalpy at 298.15 K (Hartree): -458.969046
Free energy at 298.15 K (Hartree): -459.011321
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1695.1226921681
Atomization energy at 298.15 K (kcal/mol): -1705.2657476441
Atomization enthalpy at 298.15 K (kcal/mol): -1714.748036143
Atomization free energy at 298.15 K (kcal/mol): -1579.695549163