Molecule SMILES: CC(O)C1=CN=CN=C1
Rotational constants A, B, C (GHz): 3.58082, 1.19432, 0.94106
Dipole moment mu (Debye): 2.6617
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1218.738
Zero-point vibrational energy (Hartree): 0.137585
Internal energy at 0 K (Hartree): -418.056486
Internal energy at 298.15 K (Hartree): -418.048333
Enthalpy at 298.15 K (Hartree): -418.047389
Free energy at 298.15 K (Hartree): -418.09011
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1720.233719821
Atomization energy at 298.15 K (kcal/mol): -1730.2268006461
Atomization enthalpy at 298.15 K (kcal/mol): -1739.709716654
Atomization free energy at 298.15 K (kcal/mol): -1604.8329321941