Molecule SMILES: N=C1NC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.1047, 1.27399, 0.94096
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1157.6311
Zero-point vibrational energy (Hartree): 0.101326
Internal energy at 0 K (Hartree): -470.062577
Internal energy at 298.15 K (Hartree): -470.0545
Enthalpy at 298.15 K (Hartree): -470.053556
Free energy at 298.15 K (Hartree): -470.096069
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1439.118472947
Atomization energy at 298.15 K (kcal/mol): -1446.492331206
Atomization enthalpy at 298.15 K (kcal/mol): -1454.196259199
Atomization free energy at 298.15 K (kcal/mol): -1343.127166199