Molecule SMILES: CCC1(CN1)C#CC
Rotational constants A, B, C (GHz): 2.82346, 1.32624, 1.01115
Dipole moment mu (Debye): 1.4876
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1240.1154
Zero-point vibrational energy (Hartree): 0.163803
Internal energy at 0 K (Hartree): -327.881733
Internal energy at 298.15 K (Hartree): -327.872157
Enthalpy at 298.15 K (Hartree): -327.871213
Free energy at 298.15 K (Hartree): -327.918084
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1799.360094685
Atomization energy at 298.15 K (kcal/mol): -1810.2379632001
Atomization enthalpy at 298.15 K (kcal/mol): -1820.907498727
Atomization free energy at 298.15 K (kcal/mol): -1675.3053304391