Molecule SMILES: CC1CC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.48064, 1.62098, 1.20299
Dipole moment mu (Debye): 0.691
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1113.5709
Zero-point vibrational energy (Hartree): 0.183418
Internal energy at 0 K (Hartree): -349.922437
Internal energy at 298.15 K (Hartree): -349.914133
Enthalpy at 298.15 K (Hartree): -349.913189
Free energy at 298.15 K (Hartree): -349.954732
Heat capacity at 298.15 K (cal/mol K): 33.843
Atomization energy at 0 K (kcal/mol): -2069.658341417
Atomization energy at 298.15 K (kcal/mol): -2083.1127618861
Atomization enthalpy at 298.15 K (kcal/mol): -2094.967661914
Atomization free energy at 298.15 K (kcal/mol): -1927.553908295