Molecule SMILES: NC12CN=C3NC1C23O
Rotational constants A, B, C (GHz): 2.58338, 1.74472, 1.10514
Dipole moment mu (Debye): 2.6237
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1045.9867
Zero-point vibrational energy (Hartree): 0.1242
Internal energy at 0 K (Hartree): -434.008225
Internal energy at 298.15 K (Hartree): -433.999694
Enthalpy at 298.15 K (Hartree): -433.99875
Free energy at 298.15 K (Hartree): -434.041716
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1541.345336628
Atomization energy at 298.15 K (kcal/mol): -1550.212038798
Atomization enthalpy at 298.15 K (kcal/mol): -1559.101958801
Atomization free energy at 298.15 K (kcal/mol): -1432.238464271