Molecule SMILES: CC12OC3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.55341, 1.63987, 1.30842
Dipole moment mu (Debye): 2.1394
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1013.806
Zero-point vibrational energy (Hartree): 0.134596
Internal energy at 0 K (Hartree): -458.893747
Internal energy at 298.15 K (Hartree): -458.885641
Enthalpy at 298.15 K (Hartree): -458.884696
Free energy at 298.15 K (Hartree): -458.925923
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1642.3127897461
Atomization energy at 298.15 K (kcal/mol): -1652.3353634941
Atomization enthalpy at 298.15 K (kcal/mol): -1661.8176519931
Atomization free energy at 298.15 K (kcal/mol): -1526.1075355811