Molecule SMILES: OC1C2CC(C3CO3)C12
Rotational constants A, B, C (GHz): 2.89762, 1.47233, 1.22999
Dipole moment mu (Debye): 3.5259
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1067.0705
Zero-point vibrational energy (Hartree): 0.159897
Internal energy at 0 K (Hartree): -422.964554
Internal energy at 298.15 K (Hartree): -422.95669
Enthalpy at 298.15 K (Hartree): -422.955746
Free energy at 298.15 K (Hartree): -422.997238
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1823.0780523581
Atomization energy at 298.15 K (kcal/mol): -1835.030216281
Atomization enthalpy at 298.15 K (kcal/mol): -1845.699124299
Atomization free energy at 298.15 K (kcal/mol): -1694.076634665