Molecule SMILES: CCCC1CCC2OC12
Rotational constants A, B, C (GHz): 3.899, 0.86444, 0.77819
Dipole moment mu (Debye): 1.7955
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1569.3674
Zero-point vibrational energy (Hartree): 0.206641
Internal energy at 0 K (Hartree): -388.297646
Internal energy at 298.15 K (Hartree): -388.288538
Enthalpy at 298.15 K (Hartree): -388.287594
Free energy at 298.15 K (Hartree): -388.33191
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -2168.0868931211
Atomization energy at 298.15 K (kcal/mol): -2182.8132743331
Atomization enthalpy at 298.15 K (kcal/mol): -2195.854166371
Atomization free energy at 298.15 K (kcal/mol): -2013.5910397761