Molecule SMILES: CC1(O)C2OC1C2(C)O
Rotational constants A, B, C (GHz): 2.83408, 1.57831, 1.15938
Dipole moment mu (Debye): 2.7007
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1084.4508
Zero-point vibrational energy (Hartree): 0.15613
Internal energy at 0 K (Hartree): -460.091976
Internal energy at 298.15 K (Hartree): -460.083025
Enthalpy at 298.15 K (Hartree): -460.082081
Free energy at 298.15 K (Hartree): -460.124713
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -1766.3606513931
Atomization energy at 298.15 K (kcal/mol): -1777.630085524
Atomization enthalpy at 298.15 K (kcal/mol): -1788.298993542
Atomization free energy at 298.15 K (kcal/mol): -1637.136468005