Molecule SMILES: CCC1CN1CC#CC
Rotational constants A, B, C (GHz): 2.10533, 0.99839, 0.78529
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1590.325
Zero-point vibrational energy (Hartree): 0.191912
Internal energy at 0 K (Hartree): -367.158061
Internal energy at 298.15 K (Hartree): -367.147133
Enthalpy at 298.15 K (Hartree): -367.146189
Free energy at 298.15 K (Hartree): -367.196423
Heat capacity at 298.15 K (cal/mol K): 38.081
Atomization energy at 0 K (kcal/mol): -2068.567730775
Atomization energy at 298.15 K (kcal/mol): -2081.2634928631
Atomization enthalpy at 298.15 K (kcal/mol): -2093.711388896
Atomization free energy at 298.15 K (kcal/mol): -1923.276806951