Molecule SMILES: CC12OC(=O)C1C1OC21
Rotational constants A, B, C (GHz): 2.49497, 1.98863, 1.4002
Dipole moment mu (Debye): 5.3993
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 924.5574
Zero-point vibrational energy (Hartree): 0.111417
Internal energy at 0 K (Hartree): -457.735112
Internal energy at 298.15 K (Hartree): -457.727927
Enthalpy at 298.15 K (Hartree): -457.726983
Free energy at 298.15 K (Hartree): -457.766577
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1543.1105194451
Atomization energy at 298.15 K (kcal/mol): -1551.933923494
Atomization enthalpy at 298.15 K (kcal/mol): -1560.230847492
Atomization free energy at 298.15 K (kcal/mol): -1439.830068153