Molecule SMILES: CC12OC3C1C(O)C23
Rotational constants A, B, C (GHz): 3.51764, 2.26073, 1.67761
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 790.553
Zero-point vibrational energy (Hartree): 0.129314
Internal energy at 0 K (Hartree): -383.647227
Internal energy at 298.15 K (Hartree): -383.640249
Enthalpy at 298.15 K (Hartree): -383.639305
Free energy at 298.15 K (Hartree): -383.677929
Heat capacity at 298.15 K (cal/mol K): 27.486
Atomization energy at 0 K (kcal/mol): -1528.143174777
Atomization energy at 298.15 K (kcal/mol): -1537.985025933
Atomization enthalpy at 298.15 K (kcal/mol): -1546.875573445
Atomization free energy at 298.15 K (kcal/mol): -1420.396114423