Molecule SMILES: CC1CN2CC12C#C
Rotational constants A, B, C (GHz): 3.20356, 1.82142, 1.43672
Dipole moment mu (Debye): 1.7911
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 927.8233
Zero-point vibrational energy (Hartree): 0.141368
Internal energy at 0 K (Hartree): -326.649692
Internal energy at 298.15 K (Hartree): -326.641928
Enthalpy at 298.15 K (Hartree): -326.640984
Free energy at 298.15 K (Hartree): -326.681381
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1654.09489873
Atomization energy at 298.15 K (kcal/mol): -1664.332708065
Atomization enthalpy at 298.15 K (kcal/mol): -1673.816251582
Atomization free energy at 298.15 K (kcal/mol): -1540.485649298