Molecule SMILES: C1C2C3C4CCOC13C24
Rotational constants A, B, C (GHz): 3.3119, 1.95366, 1.49597
Dipole moment mu (Debye): 1.2734
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 912.5572
Zero-point vibrational energy (Hartree): 0.162308
Internal energy at 0 K (Hartree): -385.815953
Internal energy at 298.15 K (Hartree): -385.809687
Enthalpy at 298.15 K (Hartree): -385.808742
Free energy at 298.15 K (Hartree): -385.846137
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1866.505440212
Atomization energy at 298.15 K (kcal/mol): -1879.4609910261
Atomization enthalpy at 298.15 K (kcal/mol): -1890.129271535
Atomization free energy at 298.15 K (kcal/mol): -1736.1912736911