Molecule SMILES: CC12OC3C(OC1=O)C23
Rotational constants A, B, C (GHz): 2.59096, 2.19901, 1.50094
Dipole moment mu (Debye): 4.5533
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 872.5985
Zero-point vibrational energy (Hartree): 0.112584
Internal energy at 0 K (Hartree): -457.752825
Internal energy at 298.15 K (Hartree): -457.745973
Enthalpy at 298.15 K (Hartree): -457.745029
Free energy at 298.15 K (Hartree): -457.783865
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1554.2255863621
Atomization energy at 298.15 K (kcal/mol): -1563.2579509081
Atomization enthalpy at 298.15 K (kcal/mol): -1571.554874906
Atomization free energy at 298.15 K (kcal/mol): -1450.6784437451