Molecule SMILES: C(CO)N=C(N)NC=O
Rotational constants A, B, C (GHz): 4.96654, 0.6899, 0.623
Dipole moment mu (Debye): 1.7935
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1730.4373
Zero-point vibrational energy (Hartree): 0.147522
Internal energy at 0 K (Hartree): -472.439224
Internal energy at 298.15 K (Hartree): -472.429408
Enthalpy at 298.15 K (Hartree): -472.428464
Free energy at 298.15 K (Hartree): -472.474963
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1674.782615442
Atomization energy at 298.15 K (kcal/mol): -1684.619446526
Atomization enthalpy at 298.15 K (kcal/mol): -1694.695358539
Atomization free energy at 298.15 K (kcal/mol): -1553.459397873