Molecule SMILES: CCC#CC12CN1CC2
Rotational constants A, B, C (GHz): 4.91028, 0.70636, 0.66627
Dipole moment mu (Debye): 1.58
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1774.7914
Zero-point vibrational energy (Hartree): 0.170545
Internal energy at 0 K (Hartree): -365.946518
Internal energy at 298.15 K (Hartree): -365.937203
Enthalpy at 298.15 K (Hartree): -365.936259
Free energy at 298.15 K (Hartree): -365.982639
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1936.1652143021
Atomization energy at 298.15 K (kcal/mol): -1948.0960429191
Atomization enthalpy at 298.15 K (kcal/mol): -1959.357946942
Atomization free energy at 298.15 K (kcal/mol): -1802.8390045811