Molecule SMILES: CC1OCC2(O)COC12
Rotational constants A, B, C (GHz): 2.74888, 1.55133, 1.26997
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1055.6243
Zero-point vibrational energy (Hartree): 0.158836
Internal energy at 0 K (Hartree): -460.147456
Internal energy at 298.15 K (Hartree): -460.139036
Enthalpy at 298.15 K (Hartree): -460.138092
Free energy at 298.15 K (Hartree): -460.180167
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1801.1748507131
Atomization energy at 298.15 K (kcal/mol): -1812.777492123
Atomization enthalpy at 298.15 K (kcal/mol): -1823.446400141
Atomization free energy at 298.15 K (kcal/mol): -1671.9343520911