Molecule SMILES: CNC(C)(C#N)C#CC
Rotational constants A, B, C (GHz): 2.38744, 0.97537, 0.86343
Dipole moment mu (Debye): 3.3928
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1485.6766
Zero-point vibrational energy (Hartree): 0.156338
Internal energy at 0 K (Hartree): -382.046824
Internal energy at 298.15 K (Hartree): -382.035727
Enthalpy at 298.15 K (Hartree): -382.034783
Free energy at 298.15 K (Hartree): -382.084086
Heat capacity at 298.15 K (cal/mol K): 38.196
Atomization energy at 0 K (kcal/mol): -1850.503960712
Atomization energy at 298.15 K (kcal/mol): -1860.4273880381
Atomization enthalpy at 298.15 K (kcal/mol): -1871.096296056
Atomization free energy at 298.15 K (kcal/mol): -1724.271112727