Molecule SMILES: C#CC12CC1CCC2
Rotational constants A, B, C (GHz): 4.23259, 1.61488, 1.41925
Dipole moment mu (Debye): 0.985
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 936.4327
Zero-point vibrational energy (Hartree): 0.154999
Internal energy at 0 K (Hartree): -310.644117
Internal energy at 298.15 K (Hartree): -310.636845
Enthalpy at 298.15 K (Hartree): -310.635901
Free energy at 298.15 K (Hartree): -310.675173
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1799.200707399
Atomization energy at 298.15 K (kcal/mol): -1810.6364314151
Atomization enthalpy at 298.15 K (kcal/mol): -1820.712970937
Atomization free energy at 298.15 K (kcal/mol): -1678.816870803