Molecule SMILES: CC12C3OCC(C13)C2O
Rotational constants A, B, C (GHz): 2.45866, 1.86276, 1.46112
Dipole moment mu (Debye): 2.7332
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 980.1335
Zero-point vibrational energy (Hartree): 0.159834
Internal energy at 0 K (Hartree): -422.997061
Internal energy at 298.15 K (Hartree): -422.989148
Enthalpy at 298.15 K (Hartree): -422.988204
Free energy at 298.15 K (Hartree): -423.029001
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1843.476487421
Atomization energy at 298.15 K (kcal/mol): -1855.397903403
Atomization enthalpy at 298.15 K (kcal/mol): -1866.066811421
Atomization free energy at 298.15 K (kcal/mol): -1714.008203032