Molecule SMILES: CC1NC1(CN)C#N
Rotational constants A, B, C (GHz): 2.52547, 1.79831, 1.26684
Dipole moment mu (Debye): 4.2303
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1009.9038
Zero-point vibrational energy (Hartree): 0.142447
Internal energy at 0 K (Hartree): -360.025634
Internal energy at 298.15 K (Hartree): -360.016816
Enthalpy at 298.15 K (Hartree): -360.015872
Free energy at 298.15 K (Hartree): -360.059008
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1592.450924606
Atomization energy at 298.15 K (kcal/mol): -1602.026084437
Atomization enthalpy at 298.15 K (kcal/mol): -1611.509627954
Atomization free energy at 298.15 K (kcal/mol): -1479.282814001