Molecule SMILES: CC1(C)NC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.90197, 1.77653, 1.07868
Dipole moment mu (Debye): 3.2846
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1146.077
Zero-point vibrational energy (Hartree): 0.132976
Internal energy at 0 K (Hartree): -380.828885
Internal energy at 298.15 K (Hartree): -380.819268
Enthalpy at 298.15 K (Hartree): -380.818324
Free energy at 298.15 K (Hartree): -380.862783
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -1714.087896675
Atomization energy at 298.15 K (kcal/mol): -1723.1629318331
Atomization enthalpy at 298.15 K (kcal/mol): -1732.645847841
Atomization free energy at 298.15 K (kcal/mol): -1599.115070186