Molecule SMILES: O=C1OC2CC1OCC2
Rotational constants A, B, C (GHz): 2.58546, 1.82359, 1.61385
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 907.5127
Zero-point vibrational energy (Hartree): 0.139392
Internal energy at 0 K (Hartree): -459.008365
Internal energy at 298.15 K (Hartree): -459.001709
Enthalpy at 298.15 K (Hartree): -459.000764
Free energy at 298.15 K (Hartree): -459.039275
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1714.2366163081
Atomization energy at 298.15 K (kcal/mol): -1725.1690781061
Atomization enthalpy at 298.15 K (kcal/mol): -1734.651366605
Atomization free energy at 298.15 K (kcal/mol): -1597.2369357491