Molecule SMILES: NC(=O)C(CO)NC=O
Rotational constants A, B, C (GHz): 2.34416, 1.15971, 0.97276
Dipole moment mu (Debye): 2.5499
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1254.1589
Zero-point vibrational energy (Hartree): 0.13493
Internal energy at 0 K (Hartree): -492.335933
Internal energy at 298.15 K (Hartree): -492.326019
Enthalpy at 298.15 K (Hartree): -492.325074
Free energy at 298.15 K (Hartree): -492.37158
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1622.2375218181
Atomization energy at 298.15 K (kcal/mol): -1631.124304276
Atomization enthalpy at 298.15 K (kcal/mol): -1640.606592775
Atomization free energy at 298.15 K (kcal/mol): -1507.594137554