Molecule SMILES: CCN(C)C(=O)C(=O)C
Rotational constants A, B, C (GHz): 2.78061, 1.11959, 0.88072
Dipole moment mu (Debye): 2.283
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1382.2388
Zero-point vibrational energy (Hartree): 0.167724
Internal energy at 0 K (Hartree): -440.332256
Internal energy at 298.15 K (Hartree): -440.321264
Enthalpy at 298.15 K (Hartree): -440.320319
Free energy at 298.15 K (Hartree): -440.369751
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -1904.867575418
Atomization energy at 298.15 K (kcal/mol): -1915.744816424
Atomization enthalpy at 298.15 K (kcal/mol): -1927.006092938
Atomization free energy at 298.15 K (kcal/mol): -1771.891515719