Molecule SMILES: OC1C2N=CNC12C#N
Rotational constants A, B, C (GHz): 2.96106, 1.51217, 1.28053
Dipole moment mu (Debye): 3.4254
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 973.7174
Zero-point vibrational energy (Hartree): 0.101899
Internal energy at 0 K (Hartree): -432.861789
Internal energy at 298.15 K (Hartree): -432.854115
Enthalpy at 298.15 K (Hartree): -432.853171
Free energy at 298.15 K (Hartree): -432.893788
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1449.798048618
Atomization energy at 298.15 K (kcal/mol): -1457.425420513
Atomization enthalpy at 298.15 K (kcal/mol): -1465.129348506
Atomization free energy at 298.15 K (kcal/mol): -1353.125894605