Molecule SMILES: OC(CCC1CC1)C#C
Rotational constants A, B, C (GHz): 4.09671, 0.65727, 0.59087
Dipole moment mu (Debye): 1.3414
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1882.2936
Zero-point vibrational energy (Hartree): 0.180177
Internal energy at 0 K (Hartree): -387.038715
Internal energy at 298.15 K (Hartree): -387.028464
Enthalpy at 298.15 K (Hartree): -387.02752
Free energy at 298.15 K (Hartree): -387.074778
Heat capacity at 298.15 K (cal/mol K): 37.606
Atomization energy at 0 K (kcal/mol): -2005.9479801561
Atomization energy at 298.15 K (kcal/mol): -2018.180013093
Atomization enthalpy at 298.15 K (kcal/mol): -2030.034913121
Atomization free energy at 298.15 K (kcal/mol): -1865.951977274