Molecule SMILES: CC1C2OC(C2O)C1O
Rotational constants A, B, C (GHz): 2.55333, 1.45051, 1.32697
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1063.1165
Zero-point vibrational energy (Hartree): 0.159368
Internal energy at 0 K (Hartree): -460.130174
Internal energy at 298.15 K (Hartree): -460.121778
Enthalpy at 298.15 K (Hartree): -460.120834
Free energy at 298.15 K (Hartree): -460.162743
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1790.3302401751
Atomization energy at 298.15 K (kcal/mol): -1801.947941801
Atomization enthalpy at 298.15 K (kcal/mol): -1812.616849819
Atomization free energy at 298.15 K (kcal/mol): -1661.0006352751