Molecule SMILES: C#CCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.27126, 1.3185, 1.11342
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1129.1143
Zero-point vibrational energy (Hartree): 0.14644
Internal energy at 0 K (Hartree): -364.686689
Internal energy at 298.15 K (Hartree): -364.678627
Enthalpy at 298.15 K (Hartree): -364.677683
Free energy at 298.15 K (Hartree): -364.71939
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1773.462798255
Atomization energy at 298.15 K (kcal/mol): -1784.4027901611
Atomization enthalpy at 298.15 K (kcal/mol): -1794.478702174
Atomization free energy at 298.15 K (kcal/mol): -1651.361469526