Molecule SMILES: C1CC2OCOCCC12
Rotational constants A, B, C (GHz): 2.9031, 1.48964, 1.09618
Dipole moment mu (Debye): 1.992
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1141.9185
Zero-point vibrational energy (Hartree): 0.18524
Internal energy at 0 K (Hartree): -424.218136
Internal energy at 298.15 K (Hartree): -424.210343
Enthalpy at 298.15 K (Hartree): -424.209399
Free energy at 298.15 K (Hartree): -424.250574
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1981.8604196821
Atomization energy at 298.15 K (kcal/mol): -1995.634242232
Atomization enthalpy at 298.15 K (kcal/mol): -2007.48914226
Atomization free energy at 298.15 K (kcal/mol): -1839.333673003