Molecule SMILES: CC12C3OC4CC(C13)C24
Rotational constants A, B, C (GHz): 3.26033, 1.76605, 1.58006
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 931.1972
Zero-point vibrational energy (Hartree): 0.161352
Internal energy at 0 K (Hartree): -385.847374
Internal energy at 298.15 K (Hartree): -385.840625
Enthalpy at 298.15 K (Hartree): -385.83968
Free energy at 298.15 K (Hartree): -385.878062
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1886.2224005011
Atomization energy at 298.15 K (kcal/mol): -1898.874864468
Atomization enthalpy at 298.15 K (kcal/mol): -1909.543144977
Atomization free energy at 298.15 K (kcal/mol): -1756.224498516