Molecule SMILES: CC12CCC3CC1C23O
Rotational constants A, B, C (GHz): 2.2166, 1.84749, 1.52847
Dipole moment mu (Debye): 1.1868
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1015.8785
Zero-point vibrational energy (Hartree): 0.183679
Internal energy at 0 K (Hartree): -387.076447
Internal energy at 298.15 K (Hartree): -387.068307
Enthalpy at 298.15 K (Hartree): -387.067363
Free energy at 298.15 K (Hartree): -387.108339
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2029.625149744
Atomization energy at 298.15 K (kcal/mol): -2043.1818541801
Atomization enthalpy at 298.15 K (kcal/mol): -2055.036754208
Atomization free energy at 298.15 K (kcal/mol): -1887.0118068231