Molecule SMILES: OC1C2C3CN2C13C#N
Rotational constants A, B, C (GHz): 2.33131, 1.91836, 1.24693
Dipole moment mu (Debye): 3.2515
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 980.4212
Zero-point vibrational energy (Hartree): 0.113068
Internal energy at 0 K (Hartree): -416.710649
Internal energy at 298.15 K (Hartree): -416.703385
Enthalpy at 298.15 K (Hartree): -416.70244
Free energy at 298.15 K (Hartree): -416.742337
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1503.560509702
Atomization energy at 298.15 K (kcal/mol): -1512.33434054
Atomization enthalpy at 298.15 K (kcal/mol): -1520.630637029
Atomization free energy at 298.15 K (kcal/mol): -1400.3158264231