Molecule SMILES: CCC(O)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.99006, 0.94993, 0.87861
Dipole moment mu (Debye): 4.7792
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1382.7334
Zero-point vibrational energy (Hartree): 0.160516
Internal energy at 0 K (Hartree): -419.250638
Internal energy at 298.15 K (Hartree): -419.241686
Enthalpy at 298.15 K (Hartree): -419.240742
Free energy at 298.15 K (Hartree): -419.285078
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1841.7232272751
Atomization energy at 298.15 K (kcal/mol): -1852.992033897
Atomization enthalpy at 298.15 K (kcal/mol): -1863.660941915
Atomization free energy at 298.15 K (kcal/mol): -1713.46352522