Molecule SMILES: OCC12CC(O)(C1)CC2
Rotational constants A, B, C (GHz): 3.48605, 1.14348, 1.06034
Dipole moment mu (Debye): 1.9578
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1212.5062
Zero-point vibrational energy (Hartree): 0.183029
Internal energy at 0 K (Hartree): -424.214924
Internal energy at 298.15 K (Hartree): -424.206206
Enthalpy at 298.15 K (Hartree): -424.205262
Free energy at 298.15 K (Hartree): -424.247857
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1979.8448607741
Atomization energy at 298.15 K (kcal/mol): -1993.0382374991
Atomization enthalpy at 298.15 K (kcal/mol): -2004.893137527
Atomization free energy at 298.15 K (kcal/mol): -1837.62873105