Molecule SMILES: NC1=CC(=O)C2CN2C1
Rotational constants A, B, C (GHz): 2.48281, 1.66983, 1.10454
Dipole moment mu (Debye): 5.4245
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1080.9338
Zero-point vibrational energy (Hartree): 0.13801
Internal energy at 0 K (Hartree): -418.017347
Internal energy at 298.15 K (Hartree): -418.009642
Enthalpy at 298.15 K (Hartree): -418.008698
Free energy at 298.15 K (Hartree): -418.049311
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1695.67364507
Atomization energy at 298.15 K (kcal/mol): -1705.947849927
Atomization enthalpy at 298.15 K (kcal/mol): -1715.430765935
Atomization free energy at 298.15 K (kcal/mol): -1579.231192503