Molecule SMILES: CC1(O)CC2OCC1O2
Rotational constants A, B, C (GHz): 2.79239, 1.63811, 1.48681
Dipole moment mu (Debye): 2.3948
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 972.6912
Zero-point vibrational energy (Hartree): 0.160095
Internal energy at 0 K (Hartree): -460.168093
Internal energy at 298.15 K (Hartree): -460.160322
Enthalpy at 298.15 K (Hartree): -460.159378
Free energy at 298.15 K (Hartree): -460.199895
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1814.1247539461
Atomization energy at 298.15 K (kcal/mol): -1826.1346486971
Atomization enthalpy at 298.15 K (kcal/mol): -1836.8035567151
Atomization free energy at 298.15 K (kcal/mol): -1684.313849643