Molecule SMILES: CC1CC1CCCC=O
Rotational constants A, B, C (GHz): 5.24974, 0.51838, 0.49774
Dipole moment mu (Debye): 2.9325
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2221.9802
Zero-point vibrational energy (Hartree): 0.203579
Internal energy at 0 K (Hartree): -388.294658
Internal energy at 298.15 K (Hartree): -388.284005
Enthalpy at 298.15 K (Hartree): -388.283061
Free energy at 298.15 K (Hartree): -388.332017
Heat capacity at 298.15 K (cal/mol K): 37.672
Atomization energy at 0 K (kcal/mol): -2166.2118962291
Atomization energy at 298.15 K (kcal/mol): -2179.9687760361
Atomization enthalpy at 298.15 K (kcal/mol): -2193.009668074
Atomization free energy at 298.15 K (kcal/mol): -2013.6581832391