Molecule SMILES: CCCCOCC
Rotational constants A, B, C (GHz): 12.26849, 0.79261, 0.76578
Dipole moment mu (Debye): 0.9111
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1556.5634
Zero-point vibrational energy (Hartree): 0.192997
Internal energy at 0 K (Hartree): -312.124533
Internal energy at 298.15 K (Hartree): -312.115001
Enthalpy at 298.15 K (Hartree): -312.114056
Free energy at 298.15 K (Hartree): -312.159241
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1867.1530295
Atomization energy at 298.15 K (kcal/mol): -1879.8349863901
Atomization enthalpy at 298.15 K (kcal/mol): -1891.690513927
Atomization free energy at 298.15 K (kcal/mol): -1731.1900269611