Molecule SMILES: O=CC1COC2COC12
Rotational constants A, B, C (GHz): 2.9098, 1.49278, 1.2098
Dipole moment mu (Debye): 2.8506
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1036.3103
Zero-point vibrational energy (Hartree): 0.136422
Internal energy at 0 K (Hartree): -458.950873
Internal energy at 298.15 K (Hartree): -458.94321
Enthalpy at 298.15 K (Hartree): -458.942266
Free energy at 298.15 K (Hartree): -458.983734
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1678.1598688801
Atomization energy at 298.15 K (kcal/mol): -1688.460429115
Atomization enthalpy at 298.15 K (kcal/mol): -1697.943345123
Atomization free energy at 298.15 K (kcal/mol): -1562.3844583801