Molecule SMILES: OC12C3NC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.64247, 1.71824, 1.29534
Dipole moment mu (Debye): 4.5272
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 965.6358
Zero-point vibrational energy (Hartree): 0.113576
Internal energy at 0 K (Hartree): -416.73528
Internal energy at 298.15 K (Hartree): -416.728096
Enthalpy at 298.15 K (Hartree): -416.727152
Free energy at 298.15 K (Hartree): -416.766815
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1519.016683881
Atomization energy at 298.15 K (kcal/mol): -1527.8407154391
Atomization enthalpy at 298.15 K (kcal/mol): -1536.137639437
Atomization free energy at 298.15 K (kcal/mol): -1415.675991725