Molecule SMILES: C#CCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.65563, 1.64791, 1.2311
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1037.5982
Zero-point vibrational energy (Hartree): 0.151582
Internal energy at 0 K (Hartree): -347.751842
Internal energy at 298.15 K (Hartree): -347.742862
Enthalpy at 298.15 K (Hartree): -347.741918
Free energy at 298.15 K (Hartree): -347.785457
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1730.123261661
Atomization energy at 298.15 K (kcal/mol): -1740.4865727961
Atomization enthalpy at 298.15 K (kcal/mol): -1750.563112318
Atomization free energy at 298.15 K (kcal/mol): -1611.089196924