Molecule SMILES: CCCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.08091, 0.63931, 0.6315
Dipole moment mu (Debye): 2.0948
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1886.4619
Zero-point vibrational energy (Hartree): 0.205227
Internal energy at 0 K (Hartree): -388.224474
Internal energy at 298.15 K (Hartree): -388.215091
Enthalpy at 298.15 K (Hartree): -388.214147
Free energy at 298.15 K (Hartree): -388.259797
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -2122.1708045731
Atomization energy at 298.15 K (kcal/mol): -2136.7246208101
Atomization enthalpy at 298.15 K (kcal/mol): -2149.765512848
Atomization free energy at 298.15 K (kcal/mol): -1968.3394832591