Molecule SMILES: CC(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 3.02077, 1.50618, 1.40303
Dipole moment mu (Debye): 3.08
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 965.1785
Zero-point vibrational energy (Hartree): 0.130093
Internal energy at 0 K (Hartree): -417.13688
Internal energy at 298.15 K (Hartree): -417.127831
Enthalpy at 298.15 K (Hartree): -417.126887
Free energy at 298.15 K (Hartree): -417.171041
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1537.8538765521
Atomization energy at 298.15 K (kcal/mol): -1546.394901551
Atomization enthalpy at 298.15 K (kcal/mol): -1555.285449063
Atomization free energy at 298.15 K (kcal/mol): -1431.6611559911