Molecule SMILES: OC12CC3C1C1CC1C23
Rotational constants A, B, C (GHz): 2.94543, 1.91593, 1.54677
Dipole moment mu (Debye): 1.324
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 918.7555
Zero-point vibrational energy (Hartree): 0.161462
Internal energy at 0 K (Hartree): -385.831666
Internal energy at 298.15 K (Hartree): -385.824918
Enthalpy at 298.15 K (Hartree): -385.823974
Free energy at 298.15 K (Hartree): -385.862198
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1876.365489129
Atomization energy at 298.15 K (kcal/mol): -1889.0185806051
Atomization enthalpy at 298.15 K (kcal/mol): -1899.687488623
Atomization free energy at 298.15 K (kcal/mol): -1746.26969574