Molecule SMILES: CCNC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.25995, 1.18425, 0.98553
Dipole moment mu (Debye): 0.3577
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1181.5678
Zero-point vibrational energy (Hartree): 0.130549
Internal energy at 0 K (Hartree): -417.136716
Internal energy at 298.15 K (Hartree): -417.127817
Enthalpy at 298.15 K (Hartree): -417.126873
Free energy at 298.15 K (Hartree): -417.171225
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1537.750965076
Atomization energy at 298.15 K (kcal/mol): -1546.386116425
Atomization enthalpy at 298.15 K (kcal/mol): -1555.276663937
Atomization free energy at 298.15 K (kcal/mol): -1431.776617647