Molecule SMILES: CC(O)C1=CN=CN=N1
Rotational constants A, B, C (GHz): 3.62231, 1.23868, 0.99928
Dipole moment mu (Debye): 2.5011
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1161.9312
Zero-point vibrational energy (Hartree): 0.124861
Internal energy at 0 K (Hartree): -434.074899
Internal energy at 298.15 K (Hartree): -434.066872
Enthalpy at 298.15 K (Hartree): -434.065928
Free energy at 298.15 K (Hartree): -434.108243
Heat capacity at 298.15 K (cal/mol K): 29.436
Atomization energy at 0 K (kcal/mol): -1583.1838716941
Atomization energy at 298.15 K (kcal/mol): -1592.3668384
Atomization enthalpy at 298.15 K (kcal/mol): -1601.256758403
Atomization free energy at 298.15 K (kcal/mol): -1473.9847555141