Molecule SMILES: OC1COCC1OC=O
Rotational constants A, B, C (GHz): 3.04542, 1.14002, 0.92064
Dipole moment mu (Debye): 2.5036
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1240.6266
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -496.114043
Internal energy at 298.15 K (Hartree): -496.105354
Enthalpy at 298.15 K (Hartree): -496.104409
Free energy at 298.15 K (Hartree): -496.148926
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1643.8746596471
Atomization energy at 298.15 K (kcal/mol): -1653.530768139
Atomization enthalpy at 298.15 K (kcal/mol): -1663.013056638
Atomization free energy at 298.15 K (kcal/mol): -1529.1120486731