Molecule SMILES: CCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.78396, 1.5604, 1.50773
Dipole moment mu (Debye): 1.811
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 966.2494
Zero-point vibrational energy (Hartree): 0.178959
Internal energy at 0 K (Hartree): -348.989956
Internal energy at 298.15 K (Hartree): -348.982569
Enthalpy at 298.15 K (Hartree): -348.981625
Free energy at 298.15 K (Hartree): -349.021717
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1879.1993197731
Atomization energy at 298.15 K (kcal/mol): -1892.3393582331
Atomization enthalpy at 298.15 K (kcal/mol): -1903.601889765
Atomization free energy at 298.15 K (kcal/mol): -1745.6308915781