Molecule SMILES: C#CCN1C2CC1C2
Rotational constants A, B, C (GHz): 5.41824, 1.32105, 1.27799
Dipole moment mu (Debye): 1.443
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1000.3711
Zero-point vibrational energy (Hartree): 0.141797
Internal energy at 0 K (Hartree): -326.604247
Internal energy at 298.15 K (Hartree): -326.597032
Enthalpy at 298.15 K (Hartree): -326.596088
Free energy at 298.15 K (Hartree): -326.63604
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1625.577752225
Atomization energy at 298.15 K (kcal/mol): -1636.160064001
Atomization enthalpy at 298.15 K (kcal/mol): -1645.643607518
Atomization free energy at 298.15 K (kcal/mol): -1512.033763729