Molecule SMILES: C1C2C3C4OCC13C24
Rotational constants A, B, C (GHz): 4.64559, 2.49553, 2.0684
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 687.8001
Zero-point vibrational energy (Hartree): 0.133181
Internal energy at 0 K (Hartree): -346.505368
Internal energy at 298.15 K (Hartree): -346.500118
Enthalpy at 298.15 K (Hartree): -346.499173
Free energy at 298.15 K (Hartree): -346.534311
Heat capacity at 298.15 K (cal/mol K): 22.582
Atomization energy at 0 K (kcal/mol): -1575.801228309
Atomization energy at 298.15 K (kcal/mol): -1586.728042526
Atomization enthalpy at 298.15 K (kcal/mol): -1595.617962529
Atomization free energy at 298.15 K (kcal/mol): -1467.206403296