Molecule SMILES: CC1(NC1(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.04709, 1.72424, 1.09465
Dipole moment mu (Debye): 5.2116
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1112.0546
Zero-point vibrational energy (Hartree): 0.122539
Internal energy at 0 K (Hartree): -396.934137
Internal energy at 298.15 K (Hartree): -396.924721
Enthalpy at 298.15 K (Hartree): -396.923777
Free energy at 298.15 K (Hartree): -396.968132
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1631.5303025991
Atomization energy at 298.15 K (kcal/mol): -1639.842286813
Atomization enthalpy at 298.15 K (kcal/mol): -1648.732206816
Atomization free energy at 298.15 K (kcal/mol): -1522.9957184501