Molecule SMILES: C1C2OCC3C4CC23C14
Rotational constants A, B, C (GHz): 2.27262, 1.79553, 1.61629
Dipole moment mu (Debye): 1.1737
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 976.7456
Zero-point vibrational energy (Hartree): 0.160728
Internal energy at 0 K (Hartree): -385.863307
Internal energy at 298.15 K (Hartree): -385.855798
Enthalpy at 298.15 K (Hartree): -385.854854
Free energy at 298.15 K (Hartree): -385.894927
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1896.2205013981
Atomization energy at 298.15 K (kcal/mol): -1908.396058525
Atomization enthalpy at 298.15 K (kcal/mol): -1919.064966543
Atomization free energy at 298.15 K (kcal/mol): -1766.807437801