Molecule SMILES: CC(=O)Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 3.92133, 0.9816, 0.92655
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1286.8763
Zero-point vibrational energy (Hartree): 0.136312
Internal energy at 0 K (Hartree): -418.052693
Internal energy at 298.15 K (Hartree): -418.044009
Enthalpy at 298.15 K (Hartree): -418.043065
Free energy at 298.15 K (Hartree): -418.087849
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1717.853578184
Atomization energy at 298.15 K (kcal/mol): -1727.5134517301
Atomization enthalpy at 298.15 K (kcal/mol): -1736.996367738
Atomization free energy at 298.15 K (kcal/mol): -1603.4141343451