Molecule SMILES: C#CC1C2CCC12
Rotational constants A, B, C (GHz): 5.10485, 2.29737, 2.09798
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 679.9994
Zero-point vibrational energy (Hartree): 0.125337
Internal energy at 0 K (Hartree): -271.318448
Internal energy at 298.15 K (Hartree): -271.31211
Enthalpy at 298.15 K (Hartree): -271.311165
Free energy at 298.15 K (Hartree): -271.348321
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1499.03114974
Atomization energy at 298.15 K (kcal/mol): -1508.3866814211
Atomization enthalpy at 298.15 K (kcal/mol): -1516.684232928
Atomization free energy at 298.15 K (kcal/mol): -1400.403050174