Molecule SMILES: O=C1COC11C2CC1O2
Rotational constants A, B, C (GHz): 3.18345, 1.62868, 1.22906
Dipole moment mu (Debye): 0.9343
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 977.4252
Zero-point vibrational energy (Hartree): 0.111324
Internal energy at 0 K (Hartree): -457.675553
Internal energy at 298.15 K (Hartree): -457.668485
Enthalpy at 298.15 K (Hartree): -457.66754
Free energy at 298.15 K (Hartree): -457.707233
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1505.7367109141
Atomization energy at 298.15 K (kcal/mol): -1514.633533516
Atomization enthalpy at 298.15 K (kcal/mol): -1522.929830005
Atomization free energy at 298.15 K (kcal/mol): -1402.591174057