Molecule SMILES: CC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 5.19895, 1.74247, 1.38065
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 848.6613
Zero-point vibrational energy (Hartree): 0.111856
Internal energy at 0 K (Hartree): -361.774979
Internal energy at 298.15 K (Hartree): -361.767214
Enthalpy at 298.15 K (Hartree): -361.76627
Free energy at 298.15 K (Hartree): -361.807669
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1363.552584149
Atomization energy at 298.15 K (kcal/mol): -1371.122225216
Atomization enthalpy at 298.15 K (kcal/mol): -1378.827408227
Atomization free energy at 298.15 K (kcal/mol): -1272.557504059