Molecule SMILES: C#CC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.54558, 1.40344, 1.39338
Dipole moment mu (Debye): 0.877
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1073.2466
Zero-point vibrational energy (Hartree): 0.160467
Internal energy at 0 K (Hartree): -348.723618
Internal energy at 298.15 K (Hartree): -348.715613
Enthalpy at 298.15 K (Hartree): -348.714668
Free energy at 298.15 K (Hartree): -348.756068
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1945.24024946
Atomization energy at 298.15 K (kcal/mol): -1957.1051896321
Atomization enthalpy at 298.15 K (kcal/mol): -1967.773470141
Atomization free energy at 298.15 K (kcal/mol): -1816.6040420051