Molecule SMILES: CCCC1OCC1C
Rotational constants A, B, C (GHz): 3.80224, 1.11215, 0.94559
Dipole moment mu (Debye): 1.6664
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1329.7215
Zero-point vibrational energy (Hartree): 0.199475
Internal energy at 0 K (Hartree): -350.198107
Internal energy at 298.15 K (Hartree): -350.188641
Enthalpy at 298.15 K (Hartree): -350.187697
Free energy at 298.15 K (Hartree): -350.233129
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -2009.473325718
Atomization energy at 298.15 K (kcal/mol): -2023.0858784551
Atomization enthalpy at 298.15 K (kcal/mol): -2035.534401997
Atomization free energy at 298.15 K (kcal/mol): -1864.5802426001