Molecule SMILES: C1C=CC2=NCC(=O)N21
Rotational constants A, B, C (GHz): 3.20127, 1.74831, 1.14685
Dipole moment mu (Debye): 3.7171
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 994.0697
Zero-point vibrational energy (Hartree): 0.115616
Internal energy at 0 K (Hartree): -416.870781
Internal energy at 298.15 K (Hartree): -416.864077
Enthalpy at 298.15 K (Hartree): -416.863133
Free energy at 298.15 K (Hartree): -416.902014
Heat capacity at 298.15 K (cal/mol K): 25.827
Atomization energy at 0 K (kcal/mol): -1604.0447808901
Atomization energy at 298.15 K (kcal/mol): -1613.1700167681
Atomization enthalpy at 298.15 K (kcal/mol): -1621.466940766
Atomization free energy at 298.15 K (kcal/mol): -1500.5145810161