Molecule SMILES: c1c[nH]c2c1CC(=O)C2
Rotational constants A, B, C (GHz): 4.62138, 1.25767, 1.00083
Dipole moment mu (Debye): 3.5786
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1117.2781
Zero-point vibrational energy (Hartree): 0.12688
Internal energy at 0 K (Hartree): -400.813411
Internal energy at 298.15 K (Hartree): -400.806344
Enthalpy at 298.15 K (Hartree): -400.8054
Free energy at 298.15 K (Hartree): -400.845081
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1716.648760904
Atomization energy at 298.15 K (kcal/mol): -1726.4353912681
Atomization enthalpy at 298.15 K (kcal/mol): -1735.325311271
Atomization free energy at 298.15 K (kcal/mol): -1607.015408496