Molecule SMILES: CCC(O)C1=CNN=N1
Rotational constants A, B, C (GHz): 4.05063, 0.94871, 0.88001
Dipole moment mu (Debye): 4.3791
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1362.3119
Zero-point vibrational energy (Hartree): 0.148455
Internal energy at 0 K (Hartree): -435.2685
Internal energy at 298.15 K (Hartree): -435.259674
Enthalpy at 298.15 K (Hartree): -435.25873
Free energy at 298.15 K (Hartree): -435.303045
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1704.3276216891
Atomization energy at 298.15 K (kcal/mol): -1714.786314192
Atomization enthalpy at 298.15 K (kcal/mol): -1724.862226205
Atomization free energy at 298.15 K (kcal/mol): -1582.511182046