Molecule SMILES: CC(O)C1=C(N)NC=N1
Rotational constants A, B, C (GHz): 2.56196, 1.50102, 0.97934
Dipole moment mu (Debye): 3.5423
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1183.6632
Zero-point vibrational energy (Hartree): 0.149096
Internal energy at 0 K (Hartree): -435.302107
Internal energy at 298.15 K (Hartree): -435.293197
Enthalpy at 298.15 K (Hartree): -435.292252
Free energy at 298.15 K (Hartree): -435.33567
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1725.416316652
Atomization energy at 298.15 K (kcal/mol): -1735.8222983991
Atomization enthalpy at 298.15 K (kcal/mol): -1745.897582903
Atomization free energy at 298.15 K (kcal/mol): -1602.983663171