Molecule SMILES: CC12C3OC(C)(C13)C2O
Rotational constants A, B, C (GHz): 2.64452, 1.65068, 1.35905
Dipole moment mu (Debye): 2.0634
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1034.7648
Zero-point vibrational energy (Hartree): 0.157747
Internal energy at 0 K (Hartree): -422.976106
Internal energy at 298.15 K (Hartree): -422.967646
Enthalpy at 298.15 K (Hartree): -422.966702
Free energy at 298.15 K (Hartree): -423.008494
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1830.3270363261
Atomization energy at 298.15 K (kcal/mol): -1841.905204885
Atomization enthalpy at 298.15 K (kcal/mol): -1852.574112903
Atomization free energy at 298.15 K (kcal/mol): -1701.139875969