Molecule SMILES: CC(=O)c1cnnnn1
Rotational constants A, B, C (GHz): 3.97296, 1.27935, 0.97347
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1213
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1112.6138
Zero-point vibrational energy (Hartree): 0.087265
Internal energy at 0 K (Hartree): -448.885323
Internal energy at 298.15 K (Hartree): -448.877454
Enthalpy at 298.15 K (Hartree): -448.87651
Free energy at 298.15 K (Hartree): -448.918544
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1315.9616740801
Atomization energy at 298.15 K (kcal/mol): -1322.5775014671
Atomization enthalpy at 298.15 K (kcal/mol): -1329.6884334551
Atomization free energy at 298.15 K (kcal/mol): -1226.4337100321