Molecule SMILES: OC1CCC(CC1)C#C
Rotational constants A, B, C (GHz): 4.23175, 0.91727, 0.79274
Dipole moment mu (Debye): 1.2289
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1442.3004
Zero-point vibrational energy (Hartree): 0.182972
Internal energy at 0 K (Hartree): -387.080622
Internal energy at 298.15 K (Hartree): -387.071583
Enthalpy at 298.15 K (Hartree): -387.070638
Free energy at 298.15 K (Hartree): -387.113997
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -2032.2449998191
Atomization energy at 298.15 K (kcal/mol): -2045.2375736641
Atomization enthalpy at 298.15 K (kcal/mol): -2057.091846183
Atomization free energy at 298.15 K (kcal/mol): -1890.562252745