Molecule SMILES: OCC1(O)CC2CC1O2
Rotational constants A, B, C (GHz): 3.19613, 1.35272, 1.24704
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1068.2347
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -460.132686
Internal energy at 298.15 K (Hartree): -460.124613
Enthalpy at 298.15 K (Hartree): -460.123669
Free energy at 298.15 K (Hartree): -460.164971
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1791.9065427831
Atomization energy at 298.15 K (kcal/mol): -1803.7269298161
Atomization enthalpy at 298.15 K (kcal/mol): -1814.395837834
Atomization free energy at 298.15 K (kcal/mol): -1662.398725327