Molecule SMILES: CC12CC1(O)C1C(O)C21
Rotational constants A, B, C (GHz): 2.26905, 1.71362, 1.58669
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 984.5705
Zero-point vibrational energy (Hartree): 0.158274
Internal energy at 0 K (Hartree): -422.975621
Internal energy at 298.15 K (Hartree): -422.96703
Enthalpy at 298.15 K (Hartree): -422.966086
Free energy at 298.15 K (Hartree): -423.008084
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -1830.0226944611
Atomization energy at 298.15 K (kcal/mol): -1841.5186593411
Atomization enthalpy at 298.15 K (kcal/mol): -1852.1875673591
Atomization free energy at 298.15 K (kcal/mol): -1700.882597279