Molecule SMILES: C(C(=O)C(=N)N)NC=O
Rotational constants A, B, C (GHz): 2.74372, 1.17495, 0.88522
Dipole moment mu (Debye): 3.7608
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1263.9842
Zero-point vibrational energy (Hartree): 0.124291
Internal energy at 0 K (Hartree): -471.246304
Internal energy at 298.15 K (Hartree): -471.236966
Enthalpy at 298.15 K (Hartree): -471.236022
Free energy at 298.15 K (Hartree): -471.281343
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1554.066199076
Atomization energy at 298.15 K (kcal/mol): -1562.425873974
Atomization enthalpy at 298.15 K (kcal/mol): -1571.315793977
Atomization free energy at 298.15 K (kcal/mol): -1445.674686979