Molecule SMILES: C1C2C1C13OC4C1C2C34
Rotational constants A, B, C (GHz): 3.89457, 1.88295, 1.63467
Dipole moment mu (Debye): 2.1829
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 843.3981
Zero-point vibrational energy (Hartree): 0.137784
Internal energy at 0 K (Hartree): -384.549269
Internal energy at 298.15 K (Hartree): -384.543556
Enthalpy at 298.15 K (Hartree): -384.542611
Free energy at 298.15 K (Hartree): -384.578869
Heat capacity at 298.15 K (cal/mol K): 25.593
Atomization energy at 0 K (kcal/mol): -1699.50144997
Atomization energy at 298.15 K (kcal/mol): -1711.0269077731
Atomization enthalpy at 298.15 K (kcal/mol): -1720.509196272
Atomization free energy at 298.15 K (kcal/mol): -1582.191779965