Molecule SMILES: CCN1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.30414, 1.92165, 1.33183
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1025.6134
Zero-point vibrational energy (Hartree): 0.163033
Internal energy at 0 K (Hartree): -327.867591
Internal energy at 298.15 K (Hartree): -327.858379
Enthalpy at 298.15 K (Hartree): -327.857435
Free energy at 298.15 K (Hartree): -327.901224
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1790.485862407
Atomization energy at 298.15 K (kcal/mol): -1801.592144198
Atomization enthalpy at 298.15 K (kcal/mol): -1812.261679725
Atomization free energy at 298.15 K (kcal/mol): -1664.725528699