Molecule SMILES: CCC12CCC1C2O
Rotational constants A, B, C (GHz): 3.08286, 1.66621, 1.41194
Dipole moment mu (Debye): 1.2772
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 998.9052
Zero-point vibrational energy (Hartree): 0.176841
Internal energy at 0 K (Hartree): -348.97791
Internal energy at 298.15 K (Hartree): -348.96948
Enthalpy at 298.15 K (Hartree): -348.968535
Free energy at 298.15 K (Hartree): -349.010559
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1871.6403463591
Atomization energy at 298.15 K (kcal/mol): -1884.125892932
Atomization enthalpy at 298.15 K (kcal/mol): -1895.387796955
Atomization free energy at 298.15 K (kcal/mol): -1738.6291461561