Molecule SMILES: CC12CC3OC1CC3O2
Rotational constants A, B, C (GHz): 2.71944, 1.95807, 1.81446
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 883.318
Zero-point vibrational energy (Hartree): 0.162181
Internal energy at 0 K (Hartree): -423.024406
Internal energy at 298.15 K (Hartree): -423.017891
Enthalpy at 298.15 K (Hartree): -423.016947
Free energy at 298.15 K (Hartree): -423.054826
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1860.6357210261
Atomization energy at 298.15 K (kcal/mol): -1873.4343945901
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1033026081
Atomization free energy at 298.15 K (kcal/mol): -1730.213622957