Molecule SMILES: CC1(C)NC1C#CC#N
Rotational constants A, B, C (GHz): 4.73598, 0.69417, 0.65893
Dipole moment mu (Debye): 6.3037
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1688.3532
Zero-point vibrational energy (Hartree): 0.134606
Internal energy at 0 K (Hartree): -380.842902
Internal energy at 298.15 K (Hartree): -380.8335
Enthalpy at 298.15 K (Hartree): -380.832555
Free energy at 298.15 K (Hartree): -380.877413
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1722.883690328
Atomization energy at 298.15 K (kcal/mol): -1732.0936399211
Atomization enthalpy at 298.15 K (kcal/mol): -1741.57592842
Atomization free energy at 298.15 K (kcal/mol): -1608.295526856