Molecule SMILES: CC1COC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.90015, 1.45844, 1.02669
Dipole moment mu (Debye): 6.1827
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1111.7874
Zero-point vibrational energy (Hartree): 0.112133
Internal energy at 0 K (Hartree): -494.959971
Internal energy at 298.15 K (Hartree): -494.951936
Enthalpy at 298.15 K (Hartree): -494.950992
Free energy at 298.15 K (Hartree): -494.992976
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1547.5357129131
Atomization energy at 298.15 K (kcal/mol): -1555.825106803
Atomization enthalpy at 298.15 K (kcal/mol): -1564.122030801
Atomization free energy at 298.15 K (kcal/mol): -1444.9656018091