Molecule SMILES: OC1CC(O)(C=C1)C#C
Rotational constants A, B, C (GHz): 3.46485, 1.18374, 1.12122
Dipole moment mu (Debye): 2.4555
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1131.5072
Zero-point vibrational energy (Hartree): 0.134493
Internal energy at 0 K (Hartree): -421.791243
Internal energy at 298.15 K (Hartree): -421.782557
Enthalpy at 298.15 K (Hartree): -421.781613
Free energy at 298.15 K (Hartree): -421.824263
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1714.6664599731
Atomization energy at 298.15 K (kcal/mol): -1724.32570601
Atomization enthalpy at 298.15 K (kcal/mol): -1733.808622018
Atomization free energy at 298.15 K (kcal/mol): -1599.246847076