Molecule SMILES: COC12CC3OCC1C23
Rotational constants A, B, C (GHz): 3.61706, 1.32877, 1.23128
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1080.1994
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -422.983207
Internal energy at 298.15 K (Hartree): -422.975461
Enthalpy at 298.15 K (Hartree): -422.974516
Free energy at 298.15 K (Hartree): -423.015521
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1834.782977735
Atomization energy at 298.15 K (kcal/mol): -1846.8091877201
Atomization enthalpy at 298.15 K (kcal/mol): -1857.477468229
Atomization free energy at 298.15 K (kcal/mol): -1705.549381712