Molecule SMILES: CCC1CN1C(C)C#C
Rotational constants A, B, C (GHz): 3.28007, 0.89071, 0.78484
Dipole moment mu (Debye): 1.5555
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1556.4124
Zero-point vibrational energy (Hartree): 0.191276
Internal energy at 0 K (Hartree): -367.150021
Internal energy at 298.15 K (Hartree): -367.139499
Enthalpy at 298.15 K (Hartree): -367.138554
Free energy at 298.15 K (Hartree): -367.185771
Heat capacity at 298.15 K (cal/mol K): 38.724
Atomization energy at 0 K (kcal/mol): -2063.522558415
Atomization energy at 298.15 K (kcal/mol): -2076.4730891571
Atomization enthalpy at 298.15 K (kcal/mol): -2088.920357681
Atomization free energy at 298.15 K (kcal/mol): -1916.592581083