Molecule SMILES: CC(=O)CC1=CCCC1
Rotational constants A, B, C (GHz): 3.166, 0.98551, 0.88336
Dipole moment mu (Debye): 2.4468
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1416.1055
Zero-point vibrational energy (Hartree): 0.181944
Internal energy at 0 K (Hartree): -387.133829
Internal energy at 298.15 K (Hartree): -387.12432
Enthalpy at 298.15 K (Hartree): -387.123376
Free energy at 298.15 K (Hartree): -387.169589
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -2065.632871182
Atomization energy at 298.15 K (kcal/mol): -2078.330515797
Atomization enthalpy at 298.15 K (kcal/mol): -2090.185415825
Atomization free energy at 298.15 K (kcal/mol): -1925.446733073