Molecule SMILES: CC(=O)NC(=O)NC=N
Rotational constants A, B, C (GHz): 4.94315, 0.79248, 0.70163
Dipole moment mu (Debye): 7.5939
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1563.7392
Zero-point vibrational energy (Hartree): 0.122528
Internal energy at 0 K (Hartree): -471.26158
Internal energy at 298.15 K (Hartree): -471.251595
Enthalpy at 298.15 K (Hartree): -471.250651
Free energy at 298.15 K (Hartree): -471.298183
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1563.65202656
Atomization energy at 298.15 K (kcal/mol): -1571.6057031351
Atomization enthalpy at 298.15 K (kcal/mol): -1580.495623138
Atomization free energy at 298.15 K (kcal/mol): -1456.241938539