Molecule SMILES: CCC#CC1(C)CN1
Rotational constants A, B, C (GHz): 4.56467, 0.90241, 0.84416
Dipole moment mu (Debye): 1.8187
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1453.2374
Zero-point vibrational energy (Hartree): 0.164146
Internal energy at 0 K (Hartree): -327.88427
Internal energy at 298.15 K (Hartree): -327.874826
Enthalpy at 298.15 K (Hartree): -327.873882
Free energy at 298.15 K (Hartree): -327.920322
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1800.9520850181
Atomization energy at 298.15 K (kcal/mol): -1811.9127847211
Atomization enthalpy at 298.15 K (kcal/mol): -1822.582320248
Atomization free energy at 298.15 K (kcal/mol): -1676.7096955811