Molecule SMILES: c1[nH]c2c(n1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.69902, 1.28248, 1.02022
Dipole moment mu (Debye): 4.3043
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1082.7985
Zero-point vibrational energy (Hartree): 0.115528
Internal energy at 0 K (Hartree): -416.870627
Internal energy at 298.15 K (Hartree): -416.863799
Enthalpy at 298.15 K (Hartree): -416.862854
Free energy at 298.15 K (Hartree): -416.902116
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1603.9481445041
Atomization energy at 298.15 K (kcal/mol): -1612.995569266
Atomization enthalpy at 298.15 K (kcal/mol): -1621.2918657551
Atomization free energy at 298.15 K (kcal/mol): -1500.5785869341