Molecule SMILES: COC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.82158, 1.59643, 1.09099
Dipole moment mu (Debye): 0.803
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1108.7916
Zero-point vibrational energy (Hartree): 0.151339
Internal energy at 0 K (Hartree): -347.739861
Internal energy at 298.15 K (Hartree): -347.730904
Enthalpy at 298.15 K (Hartree): -347.72996
Free energy at 298.15 K (Hartree): -347.773626
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1722.6050763321
Atomization energy at 298.15 K (kcal/mol): -1732.982820174
Atomization enthalpy at 298.15 K (kcal/mol): -1743.059359696
Atomization free energy at 298.15 K (kcal/mol): -1603.665137945