Molecule SMILES: CC1(CCO1)C(O)C#C
Rotational constants A, B, C (GHz): 2.73028, 1.33498, 1.12806
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1154.3541
Zero-point vibrational energy (Hartree): 0.156634
Internal energy at 0 K (Hartree): -422.97333
Internal energy at 298.15 K (Hartree): -422.963828
Enthalpy at 298.15 K (Hartree): -422.962884
Free energy at 298.15 K (Hartree): -423.007495
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -1828.585071342
Atomization energy at 298.15 K (kcal/mol): -1839.509375523
Atomization enthalpy at 298.15 K (kcal/mol): -1850.178283541
Atomization free energy at 298.15 K (kcal/mol): -1700.512994478