Molecule SMILES: O=CC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.27933, 1.25575, 1.13376
Dipole moment mu (Debye): 1.3318
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1040.9703
Zero-point vibrational energy (Hartree): 0.11189
Internal energy at 0 K (Hartree): -457.690489
Internal energy at 298.15 K (Hartree): -457.683637
Enthalpy at 298.15 K (Hartree): -457.682692
Free energy at 298.15 K (Hartree): -457.722484
Heat capacity at 298.15 K (cal/mol K): 26.111
Atomization energy at 0 K (kcal/mol): -1515.1091853381
Atomization energy at 298.15 K (kcal/mol): -1524.141549884
Atomization enthalpy at 298.15 K (kcal/mol): -1532.437846373
Atomization free energy at 298.15 K (kcal/mol): -1412.1613138161