Molecule SMILES: CCC(=O)N(CC)C=O
Rotational constants A, B, C (GHz): 2.0994, 1.30247, 0.86652
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1386.3189
Zero-point vibrational energy (Hartree): 0.168906
Internal energy at 0 K (Hartree): -440.351014
Internal energy at 298.15 K (Hartree): -440.340749
Enthalpy at 298.15 K (Hartree): -440.339805
Free energy at 298.15 K (Hartree): -440.386719
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -1916.6383892401
Atomization energy at 298.15 K (kcal/mol): -1927.971829289
Atomization enthalpy at 298.15 K (kcal/mol): -1939.233733312
Atomization free energy at 298.15 K (kcal/mol): -1782.539088431