Molecule SMILES: CC(C=O)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.59373, 1.06588, 0.94019
Dipole moment mu (Debye): 4.8282
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1255.395
Zero-point vibrational energy (Hartree): 0.136404
Internal energy at 0 K (Hartree): -418.059595
Internal energy at 298.15 K (Hartree): -418.051035
Enthalpy at 298.15 K (Hartree): -418.050091
Free energy at 298.15 K (Hartree): -418.093923
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1722.1846453021
Atomization energy at 298.15 K (kcal/mol): -1731.922329964
Atomization enthalpy at 298.15 K (kcal/mol): -1741.405245972
Atomization free energy at 298.15 K (kcal/mol): -1607.2256240111