Molecule SMILES: COC1C(O)C1C#CC
Rotational constants A, B, C (GHz): 2.51544, 0.99954, 0.90585
Dipole moment mu (Debye): 0.5663
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1429.674
Zero-point vibrational energy (Hartree): 0.155756
Internal energy at 0 K (Hartree): -422.966812
Internal energy at 298.15 K (Hartree): -422.956188
Enthalpy at 298.15 K (Hartree): -422.955244
Free energy at 298.15 K (Hartree): -423.003553
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1824.4949676801
Atomization energy at 298.15 K (kcal/mol): -1834.7152067631
Atomization enthalpy at 298.15 K (kcal/mol): -1845.384114781
Atomization free energy at 298.15 K (kcal/mol): -1698.0393540001