Molecule SMILES: CCC1(NC1C)C#CC
Rotational constants A, B, C (GHz): 2.15693, 1.02687, 0.79044
Dipole moment mu (Debye): 1.6557
Isotropic polarizability alpha (Bohr^3): 93.49
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1585.5003
Zero-point vibrational energy (Hartree): 0.191639
Internal energy at 0 K (Hartree): -367.178142
Internal energy at 298.15 K (Hartree): -367.166945
Enthalpy at 298.15 K (Hartree): -367.166001
Free energy at 298.15 K (Hartree): -367.216103
Heat capacity at 298.15 K (cal/mol K): 39.316
Atomization energy at 0 K (kcal/mol): -2081.168739004
Atomization energy at 298.15 K (kcal/mol): -2093.6957011711
Atomization enthalpy at 298.15 K (kcal/mol): -2106.143597204
Atomization free energy at 298.15 K (kcal/mol): -1935.626184071