Molecule SMILES: CCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.69117, 1.62036, 1.21082
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1053.6191
Zero-point vibrational energy (Hartree): 0.151168
Internal energy at 0 K (Hartree): -347.755653
Internal energy at 298.15 K (Hartree): -347.746744
Enthalpy at 298.15 K (Hartree): -347.7458
Free energy at 298.15 K (Hartree): -347.789565
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1732.51469846
Atomization energy at 298.15 K (kcal/mol): -1742.922562734
Atomization enthalpy at 298.15 K (kcal/mol): -1752.999102256
Atomization free energy at 298.15 K (kcal/mol): -1613.667003896