Molecule SMILES: CC12OC3(CO)CC1C23
Rotational constants A, B, C (GHz): 3.46803, 1.29537, 1.13851
Dipole moment mu (Debye): 2.3954
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1135.3591
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -422.96388
Internal energy at 298.15 K (Hartree): -422.955533
Enthalpy at 298.15 K (Hartree): -422.954589
Free energy at 298.15 K (Hartree): -422.996659
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1822.6551112921
Atomization energy at 298.15 K (kcal/mol): -1834.3041883681
Atomization enthalpy at 298.15 K (kcal/mol): -1844.973096386
Atomization free energy at 298.15 K (kcal/mol): -1693.7133069541