Molecule SMILES: CCCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.54006, 0.69029, 0.61205
Dipole moment mu (Debye): 0.8663
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1884.5613
Zero-point vibrational energy (Hartree): 0.191978
Internal energy at 0 K (Hartree): -367.153096
Internal energy at 298.15 K (Hartree): -367.142703
Enthalpy at 298.15 K (Hartree): -367.141759
Free energy at 298.15 K (Hartree): -367.18926
Heat capacity at 298.15 K (cal/mol K): 37.847
Atomization energy at 0 K (kcal/mol): -2065.45214859
Atomization energy at 298.15 K (kcal/mol): -2078.483627993
Atomization enthalpy at 298.15 K (kcal/mol): -2090.931524026
Atomization free energy at 298.15 K (kcal/mol): -1918.781959984