Molecule SMILES: CCC1OCC1C#CC
Rotational constants A, B, C (GHz): 2.45853, 0.94944, 0.74233
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1611.3425
Zero-point vibrational energy (Hartree): 0.18049
Internal energy at 0 K (Hartree): -387.055668
Internal energy at 298.15 K (Hartree): -387.045103
Enthalpy at 298.15 K (Hartree): -387.044159
Free energy at 298.15 K (Hartree): -387.093983
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -2016.5861402331
Atomization energy at 298.15 K (kcal/mol): -2028.621135344
Atomization enthalpy at 298.15 K (kcal/mol): -2040.476035372
Atomization free energy at 298.15 K (kcal/mol): -1878.003287619