Molecule SMILES: CC1(CN1)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.3102, 1.31447, 1.19524
Dipole moment mu (Debye): 1.4454
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1138.8613
Zero-point vibrational energy (Hartree): 0.184043
Internal energy at 0 K (Hartree): -383.1596
Internal energy at 298.15 K (Hartree): -383.151501
Enthalpy at 298.15 K (Hartree): -383.150556
Free energy at 298.15 K (Hartree): -383.192319
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1920.929295782
Atomization energy at 298.15 K (kcal/mol): -1934.5111005781
Atomization enthalpy at 298.15 K (kcal/mol): -1946.365373097
Atomization free energy at 298.15 K (kcal/mol): -1778.474712638