Molecule SMILES: CC(=N)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.21326, 1.60386, 0.95975
Dipole moment mu (Debye): 2.4945
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1173.3989
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -471.270845
Internal energy at 298.15 K (Hartree): -471.261825
Enthalpy at 298.15 K (Hartree): -471.260881
Free energy at 298.15 K (Hartree): -471.305585
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1569.465897445
Atomization energy at 298.15 K (kcal/mol): -1578.025120205
Atomization enthalpy at 298.15 K (kcal/mol): -1586.915040208
Atomization free energy at 298.15 K (kcal/mol): -1460.886760157