Molecule SMILES: CCOC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.92104, 1.03243, 1.00784
Dipole moment mu (Debye): 1.0485
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1265.6902
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -385.766981
Internal energy at 298.15 K (Hartree): -385.758917
Enthalpy at 298.15 K (Hartree): -385.757973
Free energy at 298.15 K (Hartree): -385.800187
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1835.775069464
Atomization energy at 298.15 K (kcal/mol): -1847.602359096
Atomization enthalpy at 298.15 K (kcal/mol): -1858.271267114
Atomization free energy at 298.15 K (kcal/mol): -1707.357235141