Molecule SMILES: CN(C=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.46464, 0.9022, 0.75416
Dipole moment mu (Debye): 5.3714
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1399.349
Zero-point vibrational energy (Hartree): 0.111307
Internal energy at 0 K (Hartree): -491.156194
Internal energy at 298.15 K (Hartree): -491.146946
Enthalpy at 298.15 K (Hartree): -491.146001
Free energy at 298.15 K (Hartree): -491.191436
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1509.7923015811
Atomization energy at 298.15 K (kcal/mol): -1517.3198995451
Atomization enthalpy at 298.15 K (kcal/mol): -1525.616196034
Atomization free energy at 298.15 K (kcal/mol): -1408.2657379441