Molecule SMILES: CN(CC(=O)N)C=O
Rotational constants A, B, C (GHz): 4.47132, 1.12116, 1.10536
Dipole moment mu (Debye): 6.4665
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1113.1093
Zero-point vibrational energy (Hartree): 0.129117
Internal energy at 0 K (Hartree): -417.113353
Internal energy at 298.15 K (Hartree): -417.104042
Enthalpy at 298.15 K (Hartree): -417.103098
Free energy at 298.15 K (Hartree): -417.148567
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1523.090472309
Atomization energy at 298.15 K (kcal/mol): -1531.46708995
Atomization enthalpy at 298.15 K (kcal/mol): -1540.357637462
Atomization free energy at 298.15 K (kcal/mol): -1417.558518725