Molecule SMILES: CC12CN3C1C3(C2)C#N
Rotational constants A, B, C (GHz): 4.27223, 1.21697, 1.10324
Dipole moment mu (Debye): 5.594
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1117.1306
Zero-point vibrational energy (Hartree): 0.136466
Internal energy at 0 K (Hartree): -380.823153
Internal energy at 298.15 K (Hartree): -380.81553
Enthalpy at 298.15 K (Hartree): -380.814586
Free energy at 298.15 K (Hartree): -380.854989
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1710.491015087
Atomization energy at 298.15 K (kcal/mol): -1720.8173031911
Atomization enthalpy at 298.15 K (kcal/mol): -1730.300219199
Atomization free energy at 298.15 K (kcal/mol): -1594.22426504