Molecule SMILES: O=C1CC2OC3CCC123
Rotational constants A, B, C (GHz): 2.82982, 1.72198, 1.2644
Dipole moment mu (Debye): 2.0069
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 995.9533
Zero-point vibrational energy (Hartree): 0.13613
Internal energy at 0 K (Hartree): -421.793075
Internal energy at 298.15 K (Hartree): -421.785858
Enthalpy at 298.15 K (Hartree): -421.784914
Free energy at 298.15 K (Hartree): -421.824809
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1715.816056461
Atomization energy at 298.15 K (kcal/mol): -1726.3971132191
Atomization enthalpy at 298.15 K (kcal/mol): -1735.880029227
Atomization free energy at 298.15 K (kcal/mol): -1599.58946699