Molecule SMILES: CC1(CC1(N)C#N)C#N
Rotational constants A, B, C (GHz): 2.0286, 1.70553, 1.10306
Dipole moment mu (Debye): 6.105
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1106.9952
Zero-point vibrational energy (Hartree): 0.123568
Internal energy at 0 K (Hartree): -396.939561
Internal energy at 298.15 K (Hartree): -396.930331
Enthalpy at 298.15 K (Hartree): -396.929387
Free energy at 298.15 K (Hartree): -396.973199
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1634.9339114151
Atomization energy at 298.15 K (kcal/mol): -1643.3626123031
Atomization enthalpy at 298.15 K (kcal/mol): -1652.252532306
Atomization free energy at 298.15 K (kcal/mol): -1526.1753065531