Molecule SMILES: CC1=CC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.09909, 1.26325, 1.03934
Dipole moment mu (Debye): 1.0954
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1208.8821
Zero-point vibrational energy (Hartree): 0.158771
Internal energy at 0 K (Hartree): -348.723474
Internal energy at 298.15 K (Hartree): -348.714975
Enthalpy at 298.15 K (Hartree): -348.714031
Free energy at 298.15 K (Hartree): -348.756346
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1945.1498881641
Atomization energy at 298.15 K (kcal/mol): -1956.7048388901
Atomization enthalpy at 298.15 K (kcal/mol): -1967.373746908
Atomization free energy at 298.15 K (kcal/mol): -1816.7784895071