Molecule SMILES: CC(=O)NCC(=O)N
Rotational constants A, B, C (GHz): 5.22198, 1.00615, 0.85247
Dipole moment mu (Debye): 3.0559
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1291.2691
Zero-point vibrational energy (Hartree): 0.128635
Internal energy at 0 K (Hartree): -417.133225
Internal energy at 298.15 K (Hartree): -417.123498
Enthalpy at 298.15 K (Hartree): -417.122553
Free energy at 298.15 K (Hartree): -417.170644
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1535.560331157
Atomization energy at 298.15 K (kcal/mol): -1543.675905054
Atomization enthalpy at 298.15 K (kcal/mol): -1552.565825057
Atomization free energy at 298.15 K (kcal/mol): -1431.412034918