Molecule SMILES: COC12C3CC1(C)OC23
Rotational constants A, B, C (GHz): 2.49077, 1.61267, 1.35186
Dipole moment mu (Debye): 1.0854
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1053.4165
Zero-point vibrational energy (Hartree): 0.157469
Internal energy at 0 K (Hartree): -422.94983
Internal energy at 298.15 K (Hartree): -422.941255
Enthalpy at 298.15 K (Hartree): -422.940311
Free energy at 298.15 K (Hartree): -422.982933
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1813.8386098421
Atomization energy at 298.15 K (kcal/mol): -1825.344614866
Atomization enthalpy at 298.15 K (kcal/mol): -1836.013522884
Atomization free energy at 298.15 K (kcal/mol): -1685.1001184201