Molecule SMILES: OCC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.53012, 1.02626, 0.78098
Dipole moment mu (Debye): 1.9332
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1485.274
Zero-point vibrational energy (Hartree): 0.180967
Internal energy at 0 K (Hartree): -387.036881
Internal energy at 298.15 K (Hartree): -387.026924
Enthalpy at 298.15 K (Hartree): -387.02598
Free energy at 298.15 K (Hartree): -387.071839
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -2004.79712865
Atomization energy at 298.15 K (kcal/mol): -2017.213649233
Atomization enthalpy at 298.15 K (kcal/mol): -2029.068549261
Atomization free energy at 298.15 K (kcal/mol): -1864.107728323