Molecule SMILES: CC1C2OC11CCOC21
Rotational constants A, B, C (GHz): 2.93599, 1.55518, 1.43096
Dipole moment mu (Debye): 1.5706
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1008.862
Zero-point vibrational energy (Hartree): 0.159529
Internal energy at 0 K (Hartree): -422.929327
Internal energy at 298.15 K (Hartree): -422.921739
Enthalpy at 298.15 K (Hartree): -422.920795
Free energy at 298.15 K (Hartree): -422.961156
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1800.9727928151
Atomization energy at 298.15 K (kcal/mol): -1813.098149222
Atomization enthalpy at 298.15 K (kcal/mol): -1823.76705724
Atomization free energy at 298.15 K (kcal/mol): -1671.434854927