Molecule SMILES: N=C1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.70239, 2.15356, 1.47981
Dipole moment mu (Debye): 1.4615
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 795.8323
Zero-point vibrational energy (Hartree): 0.098335
Internal energy at 0 K (Hartree): -394.79932
Internal energy at 298.15 K (Hartree): -394.793158
Enthalpy at 298.15 K (Hartree): -394.792214
Free energy at 298.15 K (Hartree): -394.829611
Heat capacity at 298.15 K (cal/mol K): 23.816
Atomization energy at 0 K (kcal/mol): -1314.446239845
Atomization energy at 298.15 K (kcal/mol): -1322.133225095
Atomization enthalpy at 298.15 K (kcal/mol): -1329.244784592
Atomization free energy at 298.15 K (kcal/mol): -1225.829418865