Molecule SMILES: CCC1OC2CC2O1
Rotational constants A, B, C (GHz): 5.17517, 1.43879, 1.27903
Dipole moment mu (Debye): 0.8644
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1003.7165
Zero-point vibrational energy (Hartree): 0.153617
Internal energy at 0 K (Hartree): -384.924071
Internal energy at 298.15 K (Hartree): -384.91652
Enthalpy at 298.15 K (Hartree): -384.915576
Free energy at 298.15 K (Hartree): -384.956099
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1701.5226564591
Atomization energy at 298.15 K (kcal/mol): -1712.782050446
Atomization enthalpy at 298.15 K (kcal/mol): -1722.858589968
Atomization free energy at 298.15 K (kcal/mol): -1581.236711267