Molecule SMILES: CC1CC(N1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.50631, 1.39244, 1.04405
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1174.5524
Zero-point vibrational energy (Hartree): 0.134526
Internal energy at 0 K (Hartree): -380.823283
Internal energy at 298.15 K (Hartree): -380.814215
Enthalpy at 298.15 K (Hartree): -380.813271
Free energy at 298.15 K (Hartree): -380.856937
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1710.572591257
Atomization energy at 298.15 K (kcal/mol): -1719.9921288561
Atomization enthalpy at 298.15 K (kcal/mol): -1729.475044864
Atomization free energy at 298.15 K (kcal/mol): -1595.4466525721