Molecule SMILES: CC1(C(N1)(C#N)C#N)C
Rotational constants A, B, C (GHz): 1.89586, 1.8031, 1.08571
Dipole moment mu (Debye): 4.9693
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1120.3594
Zero-point vibrational energy (Hartree): 0.122538
Internal energy at 0 K (Hartree): -396.931419
Internal energy at 298.15 K (Hartree): -396.922146
Enthalpy at 298.15 K (Hartree): -396.921202
Free energy at 298.15 K (Hartree): -396.965143
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1629.824733137
Atomization energy at 298.15 K (kcal/mol): -1638.2264511381
Atomization enthalpy at 298.15 K (kcal/mol): -1647.116371141
Atomization free energy at 298.15 K (kcal/mol): -1521.1200940491