Molecule SMILES: CCC#CCC1CN1C
Rotational constants A, B, C (GHz): 3.1879, 0.72556, 0.64154
Dipole moment mu (Debye): 1.0438
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1844.4871
Zero-point vibrational energy (Hartree): 0.192403
Internal energy at 0 K (Hartree): -367.157902
Internal energy at 298.15 K (Hartree): -367.147241
Enthalpy at 298.15 K (Hartree): -367.146297
Free energy at 298.15 K (Hartree): -367.195369
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -2068.467956844
Atomization energy at 298.15 K (kcal/mol): -2081.3312638351
Atomization enthalpy at 298.15 K (kcal/mol): -2093.779159868
Atomization free energy at 298.15 K (kcal/mol): -1922.6154124651