Molecule SMILES: CCOCCCO
Rotational constants A, B, C (GHz): 13.10376, 0.79168, 0.76441
Dipole moment mu (Debye): 2.2451
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1488.8173
Zero-point vibrational energy (Hartree): 0.169512
Internal energy at 0 K (Hartree): -348.043668
Internal energy at 298.15 K (Hartree): -348.034323
Enthalpy at 298.15 K (Hartree): -348.033379
Free energy at 298.15 K (Hartree): -348.078309
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1680.0762813661
Atomization energy at 298.15 K (kcal/mol): -1691.097849442
Atomization enthalpy at 298.15 K (kcal/mol): -1701.768012478
Atomization free energy at 298.15 K (kcal/mol): -1557.186173824