Molecule SMILES: OCC12CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.46543, 1.45355, 1.16677
Dipole moment mu (Debye): 2.6923
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1119.1156
Zero-point vibrational energy (Hartree): 0.158842
Internal energy at 0 K (Hartree): -422.96867
Internal energy at 298.15 K (Hartree): -422.960109
Enthalpy at 298.15 K (Hartree): -422.959165
Free energy at 298.15 K (Hartree): -423.001845
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1825.660879402
Atomization energy at 298.15 K (kcal/mol): -1837.175669552
Atomization enthalpy at 298.15 K (kcal/mol): -1847.84457757
Atomization free energy at 298.15 K (kcal/mol): -1696.9675686281