Molecule SMILES: CC1(NCC11CO1)C#C
Rotational constants A, B, C (GHz): 2.24069, 1.49576, 1.39367
Dipole moment mu (Debye): 0.7808
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1066.2532
Zero-point vibrational energy (Hartree): 0.145396
Internal energy at 0 K (Hartree): -401.865574
Internal energy at 298.15 K (Hartree): -401.856628
Enthalpy at 298.15 K (Hartree): -401.855684
Free energy at 298.15 K (Hartree): -401.898934
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1749.038892957
Atomization energy at 298.15 K (kcal/mol): -1759.4235393981
Atomization enthalpy at 298.15 K (kcal/mol): -1769.499451411
Atomization free energy at 298.15 K (kcal/mol): -1627.095068987