Molecule SMILES: CCC1C(C#CC)N1C
Rotational constants A, B, C (GHz): 1.90527, 1.12723, 0.84726
Dipole moment mu (Debye): 1.6954
Isotropic polarizability alpha (Bohr^3): 92.49
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1516.8975
Zero-point vibrational energy (Hartree): 0.191437
Internal energy at 0 K (Hartree): -367.164405
Internal energy at 298.15 K (Hartree): -367.153274
Enthalpy at 298.15 K (Hartree): -367.152329
Free energy at 298.15 K (Hartree): -367.202166
Heat capacity at 298.15 K (cal/mol K): 38.788
Atomization energy at 0 K (kcal/mol): -2072.548647871
Atomization energy at 298.15 K (kcal/mol): -2085.1170256321
Atomization enthalpy at 298.15 K (kcal/mol): -2097.564294156
Atomization free energy at 298.15 K (kcal/mol): -1926.880591138