Molecule SMILES: CC1(O)CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.42699, 1.53746, 1.21535
Dipole moment mu (Debye): 1.7118
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1114.4418
Zero-point vibrational energy (Hartree): 0.181325
Internal energy at 0 K (Hartree): -424.19492
Internal energy at 298.15 K (Hartree): -424.185837
Enthalpy at 298.15 K (Hartree): -424.184893
Free energy at 298.15 K (Hartree): -424.228292
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1967.2921707381
Atomization energy at 298.15 K (kcal/mol): -1980.256506678
Atomization enthalpy at 298.15 K (kcal/mol): -1992.111406706
Atomization free energy at 298.15 K (kcal/mol): -1825.3515174651