Molecule SMILES: C#CC1CCC11CN1
Rotational constants A, B, C (GHz): 3.04113, 1.91774, 1.35246
Dipole moment mu (Debye): 1.0726
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 934.0943
Zero-point vibrational energy (Hartree): 0.141997
Internal energy at 0 K (Hartree): -326.6538
Internal energy at 298.15 K (Hartree): -326.646149
Enthalpy at 298.15 K (Hartree): -326.645205
Free energy at 298.15 K (Hartree): -326.685659
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1656.672705702
Atomization energy at 298.15 K (kcal/mol): -1666.9814235541
Atomization enthalpy at 298.15 K (kcal/mol): -1676.464967071
Atomization free energy at 298.15 K (kcal/mol): -1543.1701328