Molecule SMILES: NC12C3OC3C1C2C#N
Rotational constants A, B, C (GHz): 2.5747, 1.71015, 1.2926
Dipole moment mu (Debye): 6.2651
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 979.12
Zero-point vibrational energy (Hartree): 0.112387
Internal energy at 0 K (Hartree): -416.723854
Internal energy at 298.15 K (Hartree): -416.716303
Enthalpy at 298.15 K (Hartree): -416.715359
Free energy at 298.15 K (Hartree): -416.755621
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1511.8467660471
Atomization energy at 298.15 K (kcal/mol): -1520.440501802
Atomization enthalpy at 298.15 K (kcal/mol): -1528.7374258
Atomization free energy at 298.15 K (kcal/mol): -1408.651655979