Molecule SMILES: CC12OC3C(O1)C3C2O
Rotational constants A, B, C (GHz): 2.45915, 2.19097, 1.62503
Dipole moment mu (Debye): 1.3309
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 876.9241
Zero-point vibrational energy (Hartree): 0.136683
Internal energy at 0 K (Hartree): -458.953805
Internal energy at 298.15 K (Hartree): -458.946729
Enthalpy at 298.15 K (Hartree): -458.945785
Free energy at 298.15 K (Hartree): -458.984839
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1679.9997252681
Atomization energy at 298.15 K (kcal/mol): -1690.668633286
Atomization enthalpy at 298.15 K (kcal/mol): -1700.151549294
Atomization free energy at 298.15 K (kcal/mol): -1563.077855825