Molecule SMILES: NC1=NCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.45192, 1.96409, 1.20074
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 997.5484
Zero-point vibrational energy (Hartree): 0.1266
Internal energy at 0 K (Hartree): -434.101922
Internal energy at 298.15 K (Hartree): -434.094367
Enthalpy at 298.15 K (Hartree): -434.093423
Free energy at 298.15 K (Hartree): -434.134083
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1600.141047401
Atomization energy at 298.15 K (kcal/mol): -1609.620198355
Atomization enthalpy at 298.15 K (kcal/mol): -1618.510118358
Atomization free energy at 298.15 K (kcal/mol): -1490.199588074