Molecule SMILES: OCCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.7689, 1.00918, 0.91173
Dipole moment mu (Debye): 2.6567
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1310.4559
Zero-point vibrational energy (Hartree): 0.158372
Internal energy at 0 K (Hartree): -422.923404
Internal energy at 298.15 K (Hartree): -422.915113
Enthalpy at 298.15 K (Hartree): -422.914169
Free energy at 298.15 K (Hartree): -422.95691
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1797.2560570081
Atomization energy at 298.15 K (kcal/mol): -1808.9402745881
Atomization enthalpy at 298.15 K (kcal/mol): -1819.609182606
Atomization free energy at 298.15 K (kcal/mol): -1668.7704517131