Molecule SMILES: CC1CC2CC2C1CO
Rotational constants A, B, C (GHz): 2.55745, 1.34365, 1.08874
Dipole moment mu (Debye): 1.1482
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1222.4562
Zero-point vibrational energy (Hartree): 0.207384
Internal energy at 0 K (Hartree): -388.286351
Internal energy at 298.15 K (Hartree): -388.277355
Enthalpy at 298.15 K (Hartree): -388.276411
Free energy at 298.15 K (Hartree): -388.319556
Heat capacity at 298.15 K (cal/mol K): 35.581
Atomization energy at 0 K (kcal/mol): -2160.9991789661
Atomization energy at 298.15 K (kcal/mol): -2175.7958411861
Atomization enthalpy at 298.15 K (kcal/mol): -2188.836733224
Atomization free energy at 298.15 K (kcal/mol): -2005.83879359