Molecule SMILES: C1CC1C#CC1CCO1
Rotational constants A, B, C (GHz): 4.81932, 0.65415, 0.64522
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1813.5263
Zero-point vibrational energy (Hartree): 0.159017
Internal energy at 0 K (Hartree): -385.825539
Internal energy at 298.15 K (Hartree): -385.816446
Enthalpy at 298.15 K (Hartree): -385.815502
Free energy at 298.15 K (Hartree): -385.862119
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1872.5207414861
Atomization energy at 298.15 K (kcal/mol): -1883.7023243571
Atomization enthalpy at 298.15 K (kcal/mol): -1894.371232375
Atomization free energy at 298.15 K (kcal/mol): -1746.2201225291