Molecule SMILES: CCC1N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.68286, 1.23196, 0.98398
Dipole moment mu (Debye): 1.2148
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1280.9657
Zero-point vibrational energy (Hartree): 0.170537
Internal energy at 0 K (Hartree): -365.902668
Internal energy at 298.15 K (Hartree): -365.893855
Enthalpy at 298.15 K (Hartree): -365.892911
Free energy at 298.15 K (Hartree): -365.936463
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1908.648944652
Atomization energy at 298.15 K (kcal/mol): -1920.894782787
Atomization enthalpy at 298.15 K (kcal/mol): -1932.15668681
Atomization free energy at 298.15 K (kcal/mol): -1773.863148997