Molecule SMILES: NC(CO)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.59151, 0.84325, 0.73629
Dipole moment mu (Debye): 3.5756
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1496.5899
Zero-point vibrational energy (Hartree): 0.135345
Internal energy at 0 K (Hartree): -492.315976
Internal energy at 298.15 K (Hartree): -492.306215
Enthalpy at 298.15 K (Hartree): -492.305271
Free energy at 298.15 K (Hartree): -492.35163
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1609.714324705
Atomization energy at 298.15 K (kcal/mol): -1618.69711604
Atomization enthalpy at 298.15 K (kcal/mol): -1628.180032048
Atomization free energy at 298.15 K (kcal/mol): -1495.075333004