Molecule SMILES: O=C1OC2CC1COC2
Rotational constants A, B, C (GHz): 2.60174, 1.81254, 1.62315
Dipole moment mu (Debye): 4.6609
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 906.1382
Zero-point vibrational energy (Hartree): 0.139408
Internal energy at 0 K (Hartree): -459.010759
Internal energy at 298.15 K (Hartree): -459.004122
Enthalpy at 298.15 K (Hartree): -459.003178
Free energy at 298.15 K (Hartree): -459.041675
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1715.7388728541
Atomization energy at 298.15 K (kcal/mol): -1726.6832573231
Atomization enthalpy at 298.15 K (kcal/mol): -1736.166173331
Atomization free energy at 298.15 K (kcal/mol): -1598.742957349