Molecule SMILES: CC(O)C1=CNC=N1
Rotational constants A, B, C (GHz): 4.54867, 1.44401, 1.31946
Dipole moment mu (Debye): 4.7112
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 962.5211
Zero-point vibrational energy (Hartree): 0.132056
Internal energy at 0 K (Hartree): -379.961449
Internal energy at 298.15 K (Hartree): -379.953825
Enthalpy at 298.15 K (Hartree): -379.95288
Free energy at 298.15 K (Hartree): -379.993903
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1564.4451979361
Atomization energy at 298.15 K (kcal/mol): -1573.881050769
Atomization enthalpy at 298.15 K (kcal/mol): -1582.770970772
Atomization free energy at 298.15 K (kcal/mol): -1457.437343184