Molecule SMILES: CC(O)C1=NC=NN1C
Rotational constants A, B, C (GHz): 2.64011, 1.43492, 1.04679
Dipole moment mu (Debye): 2.8295
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1162.8911
Zero-point vibrational energy (Hartree): 0.148368
Internal energy at 0 K (Hartree): -435.295876
Internal energy at 298.15 K (Hartree): -435.286803
Enthalpy at 298.15 K (Hartree): -435.285859
Free energy at 298.15 K (Hartree): -435.330315
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1721.5063080731
Atomization energy at 298.15 K (kcal/mol): -1731.8100058531
Atomization enthalpy at 298.15 K (kcal/mol): -1741.885917866
Atomization free energy at 298.15 K (kcal/mol): -1599.623352476