Molecule SMILES: CC1=CCC2CC12C#C
Rotational constants A, B, C (GHz): 2.36561, 1.64914, 1.16194
Dipole moment mu (Debye): 0.6502
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1118.9324
Zero-point vibrational energy (Hartree): 0.158561
Internal energy at 0 K (Hartree): -348.730769
Internal energy at 298.15 K (Hartree): -348.722228
Enthalpy at 298.15 K (Hartree): -348.721284
Free energy at 298.15 K (Hartree): -348.763403
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1949.7275663191
Atomization energy at 298.15 K (kcal/mol): -1961.256161667
Atomization enthalpy at 298.15 K (kcal/mol): -1971.925069685
Atomization free energy at 298.15 K (kcal/mol): -1821.20682052