Molecule SMILES: OCCC1(O)CC2OC12
Rotational constants A, B, C (GHz): 3.46736, 1.11384, 1.03653
Dipole moment mu (Debye): 2.9268
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1206.9325
Zero-point vibrational energy (Hartree): 0.157929
Internal energy at 0 K (Hartree): -460.114826
Internal energy at 298.15 K (Hartree): -460.106123
Enthalpy at 298.15 K (Hartree): -460.105178
Free energy at 298.15 K (Hartree): -460.14818
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -1780.6992320431
Atomization energy at 298.15 K (kcal/mol): -1792.124288406
Atomization enthalpy at 298.15 K (kcal/mol): -1802.792568915
Atomization free energy at 298.15 K (kcal/mol): -1651.8622217081