Molecule SMILES: O=C1OC2OC1C1CC21
Rotational constants A, B, C (GHz): 3.59878, 1.68168, 1.53788
Dipole moment mu (Debye): 3.7609
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 871.4211
Zero-point vibrational energy (Hartree): 0.115498
Internal energy at 0 K (Hartree): -457.784588
Internal energy at 298.15 K (Hartree): -457.778625
Enthalpy at 298.15 K (Hartree): -457.777681
Free energy at 298.15 K (Hartree): -457.81484
Heat capacity at 298.15 K (cal/mol K): 24.637
Atomization energy at 0 K (kcal/mol): -1574.157154729
Atomization energy at 298.15 K (kcal/mol): -1583.7473747761
Atomization enthalpy at 298.15 K (kcal/mol): -1592.044298774
Atomization free energy at 298.15 K (kcal/mol): -1470.1155350201