Molecule SMILES: OC12C3N=CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.71482, 2.13048, 1.48443
Dipole moment mu (Debye): 1.9711
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 857.09
Zero-point vibrational energy (Hartree): 0.101908
Internal energy at 0 K (Hartree): -432.808409
Internal energy at 298.15 K (Hartree): -432.8017
Enthalpy at 298.15 K (Hartree): -432.800756
Free energy at 298.15 K (Hartree): -432.839268
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1416.301618198
Atomization energy at 298.15 K (kcal/mol): -1424.534536278
Atomization enthalpy at 298.15 K (kcal/mol): -1432.238464271
Atomization free energy at 298.15 K (kcal/mol): -1318.914103925