Molecule SMILES: OC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.41641, 3.49143, 2.5153
Dipole moment mu (Debye): 2.8067
Isotropic polarizability alpha (Bohr^3): 53.18
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 557.7994
Zero-point vibrational energy (Hartree): 0.101368
Internal energy at 0 K (Hartree): -344.350927
Internal energy at 298.15 K (Hartree): -344.345433
Enthalpy at 298.15 K (Hartree): -344.344489
Free energy at 298.15 K (Hartree): -344.379834
Heat capacity at 298.15 K (cal/mol K): 21.765
Atomization energy at 0 K (kcal/mol): -1246.4029289391
Atomization energy at 298.15 K (kcal/mol): -1254.5097177101
Atomization enthalpy at 298.15 K (kcal/mol): -1261.621904716
Atomization free energy at 298.15 K (kcal/mol): -1160.027570107