Molecule SMILES: CC(O)CC1=NC=NN1
Rotational constants A, B, C (GHz): 4.46582, 0.97053, 0.82634
Dipole moment mu (Debye): 4.2207
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1373.4043
Zero-point vibrational energy (Hartree): 0.149438
Internal energy at 0 K (Hartree): -435.3015
Internal energy at 298.15 K (Hartree): -435.292983
Enthalpy at 298.15 K (Hartree): -435.292039
Free energy at 298.15 K (Hartree): -435.335043
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1725.035418689
Atomization energy at 298.15 K (kcal/mol): -1735.6880114731
Atomization enthalpy at 298.15 K (kcal/mol): -1745.763923486
Atomization free energy at 298.15 K (kcal/mol): -1602.590215028