Molecule SMILES: CC#CC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.12547, 1.10184, 0.7533
Dipole moment mu (Debye): 1.3259
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1523.7561
Zero-point vibrational energy (Hartree): 0.144136
Internal energy at 0 K (Hartree): -364.708247
Internal energy at 298.15 K (Hartree): -364.698079
Enthalpy at 298.15 K (Hartree): -364.697135
Free energy at 298.15 K (Hartree): -364.745277
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -1786.990637277
Atomization energy at 298.15 K (kcal/mol): -1796.6090952291
Atomization enthalpy at 298.15 K (kcal/mol): -1806.685007242
Atomization free energy at 298.15 K (kcal/mol): -1667.6057950091