Molecule SMILES: CC12CCC1C21CCO1
Rotational constants A, B, C (GHz): 2.69572, 1.51506, 1.21445
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1124.5736
Zero-point vibrational energy (Hartree): 0.182404
Internal energy at 0 K (Hartree): -387.044518
Internal energy at 298.15 K (Hartree): -387.035914
Enthalpy at 298.15 K (Hartree): -387.03497
Free energy at 298.15 K (Hartree): -387.077648
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -2009.589414883
Atomization energy at 298.15 K (kcal/mol): -2022.8549551431
Atomization enthalpy at 298.15 K (kcal/mol): -2034.709855171
Atomization free energy at 298.15 K (kcal/mol): -1867.7529281041