Molecule SMILES: C#CC1CCC2CC1C2
Rotational constants A, B, C (GHz): 2.89771, 1.41945, 1.26736
Dipole moment mu (Debye): 0.7195
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1099.7447
Zero-point vibrational energy (Hartree): 0.185161
Internal energy at 0 K (Hartree): -349.922477
Internal energy at 298.15 K (Hartree): -349.914665
Enthalpy at 298.15 K (Hartree): -349.913721
Free energy at 298.15 K (Hartree): -349.954461
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -2069.6834417771
Atomization energy at 298.15 K (kcal/mol): -2083.4465966741
Atomization enthalpy at 298.15 K (kcal/mol): -2095.301496702
Atomization free energy at 298.15 K (kcal/mol): -1927.383853356