Molecule SMILES: C#CC1=CC2CC1C2
Rotational constants A, B, C (GHz): 5.35969, 1.51441, 1.43979
Dipole moment mu (Debye): 0.8689
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 906.5369
Zero-point vibrational energy (Hartree): 0.131689
Internal energy at 0 K (Hartree): -309.408594
Internal energy at 298.15 K (Hartree): -309.402082
Enthalpy at 298.15 K (Hartree): -309.401138
Free energy at 298.15 K (Hartree): -309.439006
Heat capacity at 298.15 K (cal/mol K): 26.503
Atomization energy at 0 K (kcal/mol): -1651.750525106
Atomization energy at 298.15 K (kcal/mol): -1661.8860504741
Atomization enthalpy at 298.15 K (kcal/mol): -1670.776597986
Atomization free energy at 298.15 K (kcal/mol): -1544.3335344861