Molecule SMILES: CC(=O)CNC(=O)N
Rotational constants A, B, C (GHz): 5.00017, 1.03086, 0.88895
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1263.5379
Zero-point vibrational energy (Hartree): 0.129052
Internal energy at 0 K (Hartree): -417.123299
Internal energy at 298.15 K (Hartree): -417.114154
Enthalpy at 298.15 K (Hartree): -417.113209
Free energy at 298.15 K (Hartree): -417.158407
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1529.331676823
Atomization energy at 298.15 K (kcal/mol): -1537.812460958
Atomization enthalpy at 298.15 K (kcal/mol): -1546.702380961
Atomization free energy at 298.15 K (kcal/mol): -1423.7332072851