Molecule SMILES: CC(=O)Cn1nnnn1
Rotational constants A, B, C (GHz): 4.86037, 0.99754, 0.98824
Dipole moment mu (Debye): 6.7222
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1208.1816
Zero-point vibrational energy (Hartree): 0.099345
Internal energy at 0 K (Hartree): -466.146793
Internal energy at 298.15 K (Hartree): -466.138448
Enthalpy at 298.15 K (Hartree): -466.137503
Free energy at 298.15 K (Hartree): -466.182107
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1331.089661052
Atomization energy at 298.15 K (kcal/mol): -1338.29471939
Atomization enthalpy at 298.15 K (kcal/mol): -1345.998019874
Atomization free energy at 298.15 K (kcal/mol): -1235.881485536