Molecule SMILES: CCCOCCC
Rotational constants A, B, C (GHz): 13.60466, 0.79277, 0.77066
Dipole moment mu (Debye): 0.8012
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1554.0921
Zero-point vibrational energy (Hartree): 0.192972
Internal energy at 0 K (Hartree): -312.124574
Internal energy at 298.15 K (Hartree): -312.115003
Enthalpy at 298.15 K (Hartree): -312.114059
Free energy at 298.15 K (Hartree): -312.159319
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1867.178757369
Atomization energy at 298.15 K (kcal/mol): -1879.836241408
Atomization enthalpy at 298.15 K (kcal/mol): -1891.692396454
Atomization free energy at 298.15 K (kcal/mol): -1731.238972663