Molecule SMILES: C1C2(CNC(=O)N1)CN2
Rotational constants A, B, C (GHz): 3.74854, 1.23597, 1.0703
Dipole moment mu (Debye): 4.5501
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1136.2845
Zero-point vibrational energy (Hartree): 0.151029
Internal energy at 0 K (Hartree): -435.286882
Internal energy at 298.15 K (Hartree): -435.278848
Enthalpy at 298.15 K (Hartree): -435.277904
Free energy at 298.15 K (Hartree): -435.319765
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1715.862492127
Atomization energy at 298.15 K (kcal/mol): -1726.818171758
Atomization enthalpy at 298.15 K (kcal/mol): -1736.894083771
Atomization free energy at 298.15 K (kcal/mol): -1593.003132526