Molecule SMILES: CCCC1OC1CCC
Rotational constants A, B, C (GHz): 3.22934, 0.62402, 0.56852
Dipole moment mu (Debye): 1.5665
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3498
Electronic spatial extent r2 (Bohr^2): 2121.642
Zero-point vibrational energy (Hartree): 0.227074
Internal energy at 0 K (Hartree): -389.488436
Internal energy at 298.15 K (Hartree): -389.477286
Enthalpy at 298.15 K (Hartree): -389.476342
Free energy at 298.15 K (Hartree): -389.525944
Heat capacity at 298.15 K (cal/mol K): 39.805
Atomization energy at 0 K (kcal/mol): -2287.466715317
Atomization energy at 298.15 K (kcal/mol): -2302.6888286391
Atomization enthalpy at 298.15 K (kcal/mol): -2316.915712687
Atomization free energy at 298.15 K (kcal/mol): -2121.635539396