Molecule SMILES: CC(=N)NC(=O)NC=O
Rotational constants A, B, C (GHz): 4.98755, 0.80314, 0.69475
Dipole moment mu (Debye): 7.2722
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1549.5786
Zero-point vibrational energy (Hartree): 0.123006
Internal energy at 0 K (Hartree): -471.268844
Internal energy at 298.15 K (Hartree): -471.25907
Enthalpy at 298.15 K (Hartree): -471.258126
Free energy at 298.15 K (Hartree): -471.305581
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1568.210251936
Atomization energy at 298.15 K (kcal/mol): -1576.29633291
Atomization enthalpy at 298.15 K (kcal/mol): -1585.186252913
Atomization free energy at 298.15 K (kcal/mol): -1460.884250121