Molecule SMILES: C#CCC1CC1N1CC1
Rotational constants A, B, C (GHz): 4.39629, 0.8061, 0.74189
Dipole moment mu (Debye): 1.8818
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1563.777
Zero-point vibrational energy (Hartree): 0.169332
Internal energy at 0 K (Hartree): -365.928373
Internal energy at 298.15 K (Hartree): -365.919088
Enthalpy at 298.15 K (Hartree): -365.918144
Free energy at 298.15 K (Hartree): -365.963187
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1924.7790634971
Atomization energy at 298.15 K (kcal/mol): -1936.7287173841
Atomization enthalpy at 298.15 K (kcal/mol): -1947.990621407
Atomization free energy at 298.15 K (kcal/mol): -1790.6326995131