Molecule SMILES: OC1CC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.31268, 1.12429, 1.0406
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1193.4488
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -422.968213
Internal energy at 298.15 K (Hartree): -422.960093
Enthalpy at 298.15 K (Hartree): -422.959149
Free energy at 298.15 K (Hartree): -423.001047
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1825.374107789
Atomization energy at 298.15 K (kcal/mol): -1837.165629408
Atomization enthalpy at 298.15 K (kcal/mol): -1847.834537426
Atomization free energy at 298.15 K (kcal/mol): -1696.466816446