Molecule SMILES: C1COCCC12COC2
Rotational constants A, B, C (GHz): 3.32812, 1.21907, 1.1027
Dipole moment mu (Debye): 0.6917
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1172.8773
Zero-point vibrational energy (Hartree): 0.184768
Internal energy at 0 K (Hartree): -424.212202
Internal energy at 298.15 K (Hartree): -424.204196
Enthalpy at 298.15 K (Hartree): -424.203252
Free energy at 298.15 K (Hartree): -424.245233
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1978.1367812761
Atomization energy at 298.15 K (kcal/mol): -1991.7769444091
Atomization enthalpy at 298.15 K (kcal/mol): -2003.631844437
Atomization free energy at 298.15 K (kcal/mol): -1835.9821474341