Molecule SMILES: OCCOC1C2CCC12
Rotational constants A, B, C (GHz): 3.0774, 1.10049, 0.95864
Dipole moment mu (Debye): 1.9541
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1310.7757
Zero-point vibrational energy (Hartree): 0.182881
Internal energy at 0 K (Hartree): -424.179276
Internal energy at 298.15 K (Hartree): -424.170387
Enthalpy at 298.15 K (Hartree): -424.169443
Free energy at 298.15 K (Hartree): -424.213471
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1957.4754199421
Atomization energy at 298.15 K (kcal/mol): -1970.561492628
Atomization enthalpy at 298.15 K (kcal/mol): -1982.416392656
Atomization free energy at 298.15 K (kcal/mol): -1816.0512065761