Molecule SMILES: CCC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 2.9296, 1.32614, 0.92319
Dipole moment mu (Debye): 4.6927
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1243.0024
Zero-point vibrational energy (Hartree): 0.136265
Internal energy at 0 K (Hartree): -418.044884
Internal energy at 298.15 K (Hartree): -418.036571
Enthalpy at 298.15 K (Hartree): -418.035627
Free energy at 298.15 K (Hartree): -418.078479
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1712.953360403
Atomization energy at 298.15 K (kcal/mol): -1722.846039788
Atomization enthalpy at 298.15 K (kcal/mol): -1732.328955796
Atomization free energy at 298.15 K (kcal/mol): -1597.534375015