Molecule SMILES: CC1C(CC#C)C1(C)C
Rotational constants A, B, C (GHz): 2.67182, 0.9782, 0.90232
Dipole moment mu (Debye): 0.8059
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1459.956
Zero-point vibrational energy (Hartree): 0.202336
Internal energy at 0 K (Hartree): -351.11952
Internal energy at 298.15 K (Hartree): -351.108549
Enthalpy at 298.15 K (Hartree): -351.107604
Free energy at 298.15 K (Hartree): -351.155383
Heat capacity at 298.15 K (cal/mol K): 40.726
Atomization energy at 0 K (kcal/mol): -2192.9870777501
Atomization energy at 298.15 K (kcal/mol): -2206.5450372041
Atomization enthalpy at 298.15 K (kcal/mol): -2219.585301733
Atomization free energy at 298.15 K (kcal/mol): -2039.750634968