Molecule SMILES: CC(=O)CCCC1CC1
Rotational constants A, B, C (GHz): 5.28757, 0.544, 0.51699
Dipole moment mu (Debye): 2.4873
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2185.9832
Zero-point vibrational energy (Hartree): 0.203213
Internal energy at 0 K (Hartree): -388.307336
Internal energy at 298.15 K (Hartree): -388.296555
Enthalpy at 298.15 K (Hartree): -388.295611
Free energy at 298.15 K (Hartree): -388.34542
Heat capacity at 298.15 K (cal/mol K): 37.978
Atomization energy at 0 K (kcal/mol): -2174.1674553311
Atomization energy at 298.15 K (kcal/mol): -2187.844013986
Atomization enthalpy at 298.15 K (kcal/mol): -2200.884906024
Atomization free energy at 298.15 K (kcal/mol): -2022.068686366