Molecule SMILES: CC(N)C(=O)NC(N)=O
Rotational constants A, B, C (GHz): 3.42413, 0.90056, 0.78014
Dipole moment mu (Debye): 6.1277
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1478.1206
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -472.46324
Internal energy at 298.15 K (Hartree): -472.453021
Enthalpy at 298.15 K (Hartree): -472.452077
Free energy at 298.15 K (Hartree): -472.499397
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1689.852871586
Atomization energy at 298.15 K (kcal/mol): -1699.436816543
Atomization enthalpy at 298.15 K (kcal/mol): -1709.512728556
Atomization free energy at 298.15 K (kcal/mol): -1568.791952779