Molecule SMILES: CC#CC#CCC1CN1
Rotational constants A, B, C (GHz): 7.18878, 0.47736, 0.45761
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 101.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 2382.7009
Zero-point vibrational energy (Hartree): 0.146326
Internal energy at 0 K (Hartree): -364.743117
Internal energy at 298.15 K (Hartree): -364.733061
Enthalpy at 298.15 K (Hartree): -364.732116
Free energy at 298.15 K (Hartree): -364.78096
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1808.871876107
Atomization energy at 298.15 K (kcal/mol): -1818.5606150671
Atomization enthalpy at 298.15 K (kcal/mol): -1828.635899571
Atomization free energy at 298.15 K (kcal/mol): -1689.9971986561