Molecule SMILES: COC12CC3OC1C23C
Rotational constants A, B, C (GHz): 2.54274, 1.53972, 1.2561
Dipole moment mu (Debye): 1.0976
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1093.1374
Zero-point vibrational energy (Hartree): 0.157745
Internal energy at 0 K (Hartree): -422.946248
Internal energy at 298.15 K (Hartree): -422.937638
Enthalpy at 298.15 K (Hartree): -422.936694
Free energy at 298.15 K (Hartree): -422.979494
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1811.5908726041
Atomization energy at 298.15 K (kcal/mol): -1823.0749148131
Atomization enthalpy at 298.15 K (kcal/mol): -1833.743822831
Atomization free energy at 298.15 K (kcal/mol): -1682.942114969