Molecule SMILES: C(CO)NC(=N)NC=O
Rotational constants A, B, C (GHz): 2.5654, 0.99282, 0.80213
Dipole moment mu (Debye): 4.094
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1435.9568
Zero-point vibrational energy (Hartree): 0.147845
Internal energy at 0 K (Hartree): -472.433084
Internal energy at 298.15 K (Hartree): -472.423333
Enthalpy at 298.15 K (Hartree): -472.422389
Free energy at 298.15 K (Hartree): -472.468803
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1670.929710182
Atomization energy at 298.15 K (kcal/mol): -1680.8073293511
Atomization enthalpy at 298.15 K (kcal/mol): -1690.883241364
Atomization free energy at 298.15 K (kcal/mol): -1549.593942433