Molecule SMILES: CC(=O)c1ccncn1
Rotational constants A, B, C (GHz): 3.89156, 1.26217, 0.95863
Dipole moment mu (Debye): 0.5569
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1158.3075
Zero-point vibrational energy (Hartree): 0.113895
Internal energy at 0 K (Hartree): -416.882984
Internal energy at 298.15 K (Hartree): -416.875304
Enthalpy at 298.15 K (Hartree): -416.87436
Free energy at 298.15 K (Hartree): -416.915794
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1611.7022732171
Atomization energy at 298.15 K (kcal/mol): -1620.215060311
Atomization enthalpy at 298.15 K (kcal/mol): -1628.511984309
Atomization free energy at 298.15 K (kcal/mol): -1509.1616550361