Molecule SMILES: N=C1NC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.02367, 2.00524, 1.0072
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1062.6095
Zero-point vibrational energy (Hartree): 0.092848
Internal energy at 0 K (Hartree): -486.181888
Internal energy at 298.15 K (Hartree): -486.174642
Enthalpy at 298.15 K (Hartree): -486.173697
Free energy at 298.15 K (Hartree): -486.21397
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1365.383027902
Atomization energy at 298.15 K (kcal/mol): -1372.389165887
Atomization enthalpy at 298.15 K (kcal/mol): -1379.499470366
Atomization free energy at 298.15 K (kcal/mol): -1274.884307431