Molecule SMILES: CC(O)C1=C(C)N=CN1
Rotational constants A, B, C (GHz): 2.48663, 1.46491, 0.95564
Dipole moment mu (Debye): 2.3827
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1225.3025
Zero-point vibrational energy (Hartree): 0.15972
Internal energy at 0 K (Hartree): -419.253843
Internal energy at 298.15 K (Hartree): -419.244578
Enthalpy at 298.15 K (Hartree): -419.243633
Free energy at 298.15 K (Hartree): -419.28845
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1843.7343936201
Atomization energy at 298.15 K (kcal/mol): -1854.8067899251
Atomization enthalpy at 298.15 K (kcal/mol): -1865.475070434
Atomization free energy at 298.15 K (kcal/mol): -1715.5794855681