Molecule SMILES: CCCCOCC1CC1
Rotational constants A, B, C (GHz): 6.90583, 0.46178, 0.44893
Dipole moment mu (Debye): 0.8114
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 2553.4674
Zero-point vibrational energy (Hartree): 0.227362
Internal energy at 0 K (Hartree): -389.476846
Internal energy at 298.15 K (Hartree): -389.465764
Enthalpy at 298.15 K (Hartree): -389.464819
Free energy at 298.15 K (Hartree): -389.514828
Heat capacity at 298.15 K (cal/mol K): 39.131
Atomization energy at 0 K (kcal/mol): -2280.1938860071
Atomization energy at 298.15 K (kcal/mol): -2295.458669941
Atomization enthalpy at 298.15 K (kcal/mol): -2309.68492648
Atomization free energy at 298.15 K (kcal/mol): -2114.6601493521