Molecule SMILES: CC1CCC(C#C)C1C
Rotational constants A, B, C (GHz): 3.07698, 1.13381, 0.94787
Dipole moment mu (Debye): 0.8046
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1337.9823
Zero-point vibrational energy (Hartree): 0.205505
Internal energy at 0 K (Hartree): -351.146596
Internal energy at 298.15 K (Hartree): -351.136809
Enthalpy at 298.15 K (Hartree): -351.135865
Free energy at 298.15 K (Hartree): -351.180763
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -2209.977511434
Atomization energy at 298.15 K (kcal/mol): -2224.2784415441
Atomization enthalpy at 298.15 K (kcal/mol): -2237.319333582
Atomization free energy at 298.15 K (kcal/mol): -2055.6768133881