Molecule SMILES: CC1COC2C3OC3C12
Rotational constants A, B, C (GHz): 2.52399, 1.91729, 1.44653
Dipole moment mu (Debye): 2.1973
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 966.2672
Zero-point vibrational energy (Hartree): 0.160613
Internal energy at 0 K (Hartree): -422.987636
Internal energy at 298.15 K (Hartree): -422.980222
Enthalpy at 298.15 K (Hartree): -422.979278
Free energy at 298.15 K (Hartree): -423.019329
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1837.5622150961
Atomization energy at 298.15 K (kcal/mol): -1849.7967580691
Atomization enthalpy at 298.15 K (kcal/mol): -1860.465666087
Atomization free energy at 298.15 K (kcal/mol): -1707.9389359841