Molecule SMILES: N#CCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.17108, 1.09528, 0.95322
Dipole moment mu (Debye): 3.7945
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1192.2689
Zero-point vibrational energy (Hartree): 0.125181
Internal energy at 0 K (Hartree): -400.747705
Internal energy at 298.15 K (Hartree): -400.740144
Enthalpy at 298.15 K (Hartree): -400.7392
Free energy at 298.15 K (Hartree): -400.780331
Heat capacity at 298.15 K (cal/mol K): 28.428
Atomization energy at 0 K (kcal/mol): -1675.41765455
Atomization energy at 298.15 K (kcal/mol): -1684.894295468
Atomization enthalpy at 298.15 K (kcal/mol): -1693.784215471
Atomization free energy at 298.15 K (kcal/mol): -1566.384200746