Molecule SMILES: CC(O)C1=NC=CN=N1
Rotational constants A, B, C (GHz): 3.5973, 1.2758, 1.01617
Dipole moment mu (Debye): 3.6305
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1148.5982
Zero-point vibrational energy (Hartree): 0.12472
Internal energy at 0 K (Hartree): -434.076944
Internal energy at 298.15 K (Hartree): -434.068887
Enthalpy at 298.15 K (Hartree): -434.067943
Free energy at 298.15 K (Hartree): -434.110313
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1584.4671275991
Atomization energy at 298.15 K (kcal/mol): -1593.631269035
Atomization enthalpy at 298.15 K (kcal/mol): -1602.521189038
Atomization free energy at 298.15 K (kcal/mol): -1475.2836991441