Molecule SMILES: CCCN(C=O)C(=O)C
Rotational constants A, B, C (GHz): 2.27773, 1.0922, 0.79321
Dipole moment mu (Debye): 6.0781
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1477.6509
Zero-point vibrational energy (Hartree): 0.16825
Internal energy at 0 K (Hartree): -440.336857
Internal energy at 298.15 K (Hartree): -440.326387
Enthalpy at 298.15 K (Hartree): -440.325443
Free energy at 298.15 K (Hartree): -440.373531
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1907.7547443271
Atomization energy at 298.15 K (kcal/mol): -1918.9595450311
Atomization enthalpy at 298.15 K (kcal/mol): -1930.221449054
Atomization free energy at 298.15 K (kcal/mol): -1774.263499739