Molecule SMILES: C1C2C3C4OCC(C13)C24
Rotational constants A, B, C (GHz): 3.60771, 1.88983, 1.65994
Dipole moment mu (Debye): 1.5166
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 869.6544
Zero-point vibrational energy (Hartree): 0.164088
Internal energy at 0 K (Hartree): -385.865095
Internal energy at 298.15 K (Hartree): -385.859327
Enthalpy at 298.15 K (Hartree): -385.858383
Free energy at 298.15 K (Hartree): -385.894892
Heat capacity at 298.15 K (cal/mol K): 25.52
Atomization energy at 0 K (kcal/mol): -1897.34248749
Atomization energy at 298.15 K (kcal/mol): -1910.6105377861
Atomization enthalpy at 298.15 K (kcal/mol): -1921.279445804
Atomization free energy at 298.15 K (kcal/mol): -1766.7854749861