Molecule SMILES: OC12CC3OC1C2CO3
Rotational constants A, B, C (GHz): 2.95048, 1.74068, 1.59387
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 897.7007
Zero-point vibrational energy (Hartree): 0.138034
Internal energy at 0 K (Hartree): -458.950805
Internal energy at 298.15 K (Hartree): -458.943984
Enthalpy at 298.15 K (Hartree): -458.94304
Free energy at 298.15 K (Hartree): -458.981704
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1678.1171982681
Atomization energy at 298.15 K (kcal/mol): -1688.946121081
Atomization enthalpy at 298.15 K (kcal/mol): -1698.429037089
Atomization free energy at 298.15 K (kcal/mol): -1561.11061511