Molecule SMILES: CC1C(O)COC1C#C
Rotational constants A, B, C (GHz): 2.01508, 1.63217, 1.33763
Dipole moment mu (Debye): 1.9268
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1083.1792
Zero-point vibrational energy (Hartree): 0.157418
Internal energy at 0 K (Hartree): -422.989232
Internal energy at 298.15 K (Hartree): -422.979694
Enthalpy at 298.15 K (Hartree): -422.97875
Free energy at 298.15 K (Hartree): -423.024388
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1838.5637194601
Atomization energy at 298.15 K (kcal/mol): -1849.465433317
Atomization enthalpy at 298.15 K (kcal/mol): -1860.134341335
Atomization free energy at 298.15 K (kcal/mol): -1711.113504015