Molecule SMILES: CCNC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 2.99189, 0.87176, 0.71747
Dipole moment mu (Debye): 2.2567
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1630.1079
Zero-point vibrational energy (Hartree): 0.168351
Internal energy at 0 K (Hartree): -440.350388
Internal energy at 298.15 K (Hartree): -440.339707
Enthalpy at 298.15 K (Hartree): -440.338762
Free energy at 298.15 K (Hartree): -440.388375
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -1916.2455686061
Atomization energy at 298.15 K (kcal/mol): -1927.317964911
Atomization enthalpy at 298.15 K (kcal/mol): -1938.579241425
Atomization free energy at 298.15 K (kcal/mol): -1783.578243335