Molecule SMILES: CC1CC1C12CCC1O2
Rotational constants A, B, C (GHz): 3.22765, 1.13396, 1.10346
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1239.5893
Zero-point vibrational energy (Hartree): 0.182083
Internal energy at 0 K (Hartree): -387.043423
Internal energy at 298.15 K (Hartree): -387.034749
Enthalpy at 298.15 K (Hartree): -387.033805
Free energy at 298.15 K (Hartree): -387.077078
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -2008.9022925281
Atomization energy at 298.15 K (kcal/mol): -2022.1239071581
Atomization enthalpy at 298.15 K (kcal/mol): -2033.978807186
Atomization free energy at 298.15 K (kcal/mol): -1867.395247974