Molecule SMILES: OC1CC(O)C(C1)C#C
Rotational constants A, B, C (GHz): 2.49988, 1.19507, 0.86435
Dipole moment mu (Debye): 2.8118
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1324.2519
Zero-point vibrational energy (Hartree): 0.157893
Internal energy at 0 K (Hartree): -422.996026
Internal energy at 298.15 K (Hartree): -422.986512
Enthalpy at 298.15 K (Hartree): -422.985567
Free energy at 298.15 K (Hartree): -423.031173
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1842.827015606
Atomization energy at 298.15 K (kcal/mol): -1853.7437896791
Atomization enthalpy at 298.15 K (kcal/mol): -1864.412070188
Atomization free energy at 298.15 K (kcal/mol): -1715.37115258